Nicotinamide

Identification

Summary

Nicotinamide is an ingredient found in a variety of cosmetic products.

Brand Names
Alertonic, Fortaplex, Infuvite, Infuvite Pediatric, Mvc-fluoride, Mvi Pediatric, Natafort, Neo-bex, Nicomide, Pregvit, Tandem Plus
Generic Name
Nicotinamide
DrugBank Accession Number
DB02701
Background

An important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake.

Type
Small Molecule
Groups
Approved, Investigational
Structure
Thumb
Weight
Average: 122.1246
Monoisotopic: 122.048012824
Chemical Formula
C6H6N2O
Synonyms
  • 3-pyridinecarboxamide
  • Niacinamide
  • Nicotinamida
  • Nicotinamide
  • Nicotinamidum
  • Nicotinic acid amide
  • Nicotinic amide
  • β-pyridinecarboxamide
External IDs
  • NSC-13128
  • NSC-27452

Pharmacology

Indication

Not Available

Pharmacology
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Associated Conditions
Associated Therapies
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AExotoxin A
product of
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
UL-lactate dehydrogenase A chainNot AvailableHumans
UPoly [ADP-ribose] polymerase 1
binder
Humans
UNAD-dependent protein deacylase sirtuin-5, mitochondrialNot AvailableHumans
AADP-ribosyl cyclase 2
product of
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Medicalerrors
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Toxicity

Not Available

Pathways
PathwayCategory
Nicotinate and Nicotinamide MetabolismMetabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
No interactions found.

Products

Products
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Product Ingredients
IngredientUNIICASInChI Key
Nicotinamide hydrochloride4D16EOF1QW25334-23-0OBLVPWTUALCMGD-UHFFFAOYSA-N
Active Moieties
NameKindUNIICASInChI Key
Niacinunknown2679MF687A59-67-6PVNIIMVLHYAWGP-UHFFFAOYSA-N
Product Images
Brand Name Prescription Products
NameDosageStrengthRouteLabellerMarketing StartMarketing EndRegionImage
Niacinamide Inj 100mg/mlLiquid100 mg / mLIntramuscular; IntravenousKripps Pharmacy Ltd.1979-12-31Not applicableCanada flag
Over the Counter Products
NameDosageStrengthRouteLabellerMarketing StartMarketing EndRegionImage
A.H.C. C-creamCream1 g/50mLTopicalCarver Korea Co.,Ltd2013-07-052018-12-01US flag
A.H.C. C-serumCream.6 g/30mLTopicalCarver Korea Co.,Ltd2013-07-052018-12-01US flag
A.H.C. C-tonerLiquid2.4 g/120mLTopicalCarver Korea Co.,Ltd2013-07-052018-12-01US flag
AAPE Continuous Renewal MaskPatch0.60 g/30mLTopicalProstemics Co., Ltd.2019-08-01Not applicableUS flag
AAPE Nutrient Facial TonerLiquid2.60 g/130mLTopicalProstemics Co., Ltd.2019-08-01Not applicableUS flag
AAPE Skin AmpouleLiquid2.0 g/100mLTopicalProstemics Co., Ltd.2021-05-01Not applicableUS flag
AAPE Skin AmpouleLiquid0.12 g/6mLTopicalProstemics Co., Ltd.2019-08-01Not applicableUS flag
Ahc Premium Vital C Complex Cellulose MaskPatch0.54 g/27mLTopicalCarver Korea Co.,Ltd.2017-05-122018-12-01US flag
AHC Revitalizing Special Gen CreamCream0.6 g/50mLTopicalCarver Korea Co.,Ltd.2013-07-152017-11-20US flag
AHC Vital C Complex MaskLiquid0.6 g/30gTopicalCarver Korea Co.,Ltd2013-08-152018-12-01US flag
Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
50 Plus Multiple Vitamins & MineralsNicotinamide (40 mg) + Ascorbic acid (90 mg) + Biotin (45 mcg) + Calcium (200 mg) + Cholecalciferol (400 unit) + Chromium (10 mcg) + Copper (2 mg) + Cyanocobalamin (25 mcg) + Folic acid (0.4 mg) + Magnesium (100 mg) + Manganese (5 mg) + Molybdenum (25 mcg) + Pantothenic acid (10 mg) + Potassium Iodide (0.15 mg) + Pyridoxine hydrochloride (3 mg) + Riboflavin (3.2 mg) + Selenium (25 mcg) + Thiamine mononitrate (2.25 mg) + Vanadium (10 mcg) + Vitamin A palmitate (6000 unit) + Zinc (15 mg)TabletOralGfr Pharma Ltd.2002-10-202004-06-15Canada flag
574H Cell CareNicotinamide (0.9 g/300mL) + Biotin (0.18 g/300mL) + Panthenol (1.5 g/300mL) + Pyrithione zinc (3.0 g/300mL)ShampooTopicalCelino Inc.2020-06-01Not applicableUS flag
A.H.c Cotton 100 Mask Multi PeptideNicotinamide (0.05 g/25mL) + Adenosine (0.01 g/25mL) + Allantoin (0.025 g/25mL)PatchTopicalCarver Korea Co.,Ltd.2017-09-202018-12-01US flag
A.H.c Cotton 100 Mask Skin CeramideNicotinamide (0.05 g/25mL) + Adenosine (0.01 g/25mL) + Allantoin (0.025 g/25mL)PatchTopicalCarver Korea Co.,Ltd.2017-09-052018-12-01US flag
A.H.c Cotton 100 Mask Soy IsoflavoneNicotinamide (0.05 g/25mL) + Adenosine (0.01 g/25mL) + Allantoin (0.025 g/25mL)PatchTopicalCarver Korea Co.,Ltd.2017-09-142018-12-01US flag
A.H.c Cotton 100 Mask Triple HyaluronicNicotinamide (0.05 g/25mL) + Adenosine (0.01 g/25mL) + Allantoin (0.025 g/25mL)PatchTopicalCarver Korea Co.,Ltd.2017-09-202017-09-21US flag
A.H.c Cotton 100 Mask Triple HyaluronicNicotinamide (0.05 g/25mL) + Adenosine (0.01 g/25mL) + Allantoin (0.025 g/25mL)PatchTopicalCarver Korea Co.,Ltd.2017-09-202018-12-01US flag
A.mNicotinamide (2 g/100mL) + Adenosine (0.04 g/100mL)CreamTopicalJ&J COMPANY2021-04-25Not applicableUS flag
AAPE Continuous RenewalNicotinamide (1.00 g/50mL) + Adenosine (0.02 g/50mL)CreamTopicalProstemics Co., Ltd.2019-08-01Not applicableUS flag
AAPE Continuous Renewal EyeNicotinamide (0.40 g/20mL) + Adenosine (0.008 g/20mL)CreamTopicalProstemics Co., Ltd.2019-08-01Not applicableUS flag
Unapproved/Other Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
011010 Niacinamide 4% / Tretinoin 0.025%Nicotinamide (4 g/100g) + Tretinoin (0.025 g/100g)GelTopicalSincerus Florida, LLC2020-07-02Not applicableUS flag
011013 Niacinamide 4% / Tretinoin 0.025%Nicotinamide (4 g/100g) + Tretinoin (0.025 g/100g)CreamTopicalSincerus Florida, LLC2020-07-02Not applicableUS flag
011020 Niacinamide 4% / Tretinoin 0.05%Nicotinamide (4 g/100g) + Tretinoin (0.05 g/100g)GelTopicalSincerus Florida, LLC2020-07-02Not applicableUS flag
011021 Niacinamide 4% / Tretinoin 0.05%Nicotinamide (4 g/100g) + Tretinoin (0.05 g/100g)CreamTopicalSincerus Florida, LLC2020-07-02Not applicableUS flag
011054 Niacinamide 4% / Spironolactone 5%Nicotinamide (4 g/100g) + Spironolactone (5 g/100g)GelTopicalSincerus Florida, LLC2020-07-02Not applicableUS flag
011218 Niacinamide 2% / Spironolactone 5% / Tretinoin 0.025%Nicotinamide (2 g/100g) + Spironolactone (5 g/100g) + Tretinoin (0.025 g/100g)GelTopicalSincerus Florida, LLC2020-07-02Not applicableUS flag
011220 Niacinamide 2% / Spironolactone 5% / Tretinoin 0.05%Nicotinamide (2 g/100g) + Spironolactone (5 g/100g) + Tretinoin (0.05 g/100g)GelTopicalSincerus Florida, LLC2020-07-02Not applicableUS flag
011312 Niacinamide 4% / Tazarotene 0.05%Nicotinamide (4 g/100g) + Tazarotene (0.05 g/100g)CreamTopicalSincerus Florida, LLC2020-07-02Not applicableUS flag
011503 Dapsone 6% / Niacinamide 2% / Spironolactone 5%Nicotinamide (2 g/100g) + Dapsone (6 g/100g) + Spironolactone (5 g/100g)GelTopicalSincerus Florida, LLC2020-07-02Not applicableUS flag
011504 Dapsone 8.5% / Niacinamide 4%Nicotinamide (4 g/100g) + Dapsone (8.5 g/100g)GelTopicalSincerus Florida, LLC2020-07-02Not applicableUS flag

Categories

ATC Codes
A11HA01 — Nicotinamide
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridinecarboxylic acids and derivatives
Direct Parent
Nicotinamides
Alternative Parents
Heteroaromatic compounds / Primary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Nicotinamide / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyridine alkaloid, pyridinecarboxamide (CHEBI:17154) / Water-soluble vitamins, Pyridine alkaloids (C00153) / a vitamin, an aliphatic amide (NIACINAMIDE)
Affected organisms
Not Available

Chemical Identifiers

UNII
25X51I8RD4
CAS number
98-92-0
InChI Key
DFPAKSUCGFBDDF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
IUPAC Name
pyridine-3-carboxamide
SMILES
NC(=O)C1=CC=CN=C1

References

Synthesis Reference

Helmut Beschke, Heinz Friedrich, Klaus-Peter Muller, Gerd Schreyer, "Process for the production of nicotinamide." U.S. Patent US4314064, issued May, 1949.

US4314064
General References
Not Available
Human Metabolome Database
HMDB0001406
KEGG Drug
D00036
KEGG Compound
C00153
PubChem Compound
936
PubChem Substance
46507386
ChemSpider
911
BindingDB
27507
RxNav
7405
ChEBI
17154
ChEMBL
CHEMBL1140
ZINC
ZINC000000005878
Therapeutic Targets Database
DAP001410
PDBe Ligand
NCA
Drugs.com
Drugs.com Drug Page
Wikipedia
Nicotinamide
PDB Entries
1dma / 1isi / 1ism / 1r15 / 1yc2 / 1yc5 / 2a15 / 2c8a / 2e5d / 2h4j
show 45 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
4CompletedTreatmentAcne Vulgaris1
4CompletedTreatmentAcute Schizophrenia1
4CompletedTreatmentDiabetic Macular Edema (DME)1
4CompletedTreatmentDiabetic Peripheral Neuropathic Pain (DPN)1
4CompletedTreatmentHyperemesis Gravidarum / Morning Sickness / Nausea / Pregnant State / Vomiting1
4CompletedTreatmentHyperpigmentation1
4CompletedTreatmentPain1
4CompletedTreatmentPregnant State1
4RecruitingTreatmentAcute Kidney Injury (AKI)1
4TerminatedTreatmentMyocardial Stunning1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
CreamTopical.6 g/30mL
PatchTopical0.60 g/30mL
LiquidTopical2.60 g/130mL
LiquidTopical0.12 g/6mL
SoapTopical
LiquidTopical0.6 g/30g
CreamTopical0.6 g/50mL
LiquidTopical60 mg/30mL
LiquidTopical2 g/100mL
Capsule; liquidOral
CreamTopical1.10 g/55g
CreamTopical2 g/100mL
PatchTopical0.40 g/20g
PatchTopical0.5 g/25g
PatchTopical2.0 g/100mL
LiquidIntramuscular; Intravenous
CreamTopical3.5 g/50mL
CreamTopical0.02 g/55mL
Capsule
Tablet, delayed releaseOral
Solution
Tablet, coated
CreamTopical2 mL/100mL
SuspensionTopical
LiquidTopical2 mg/100mL
GranuleOral
PatchTopical0.5 mg/25mL
ShampooTopical
PatchTopical0.50 g/20g
LiquidTopical1.00 g/50mL
SolutionTopical
LiquidTopical2 g/50mL
LiquidTopical0.3 g/100mL
LiquidTopical0.18 g/6mL
LiquidTopical0.06 g/3mL
LiquidTopical0.09 g/3mL
LiquidTopical2.6 g/130mL
LiquidTopical2.4 g/120mL
PatchTopical0.46 g/31
GelTopical0.3 g/21
SolutionTopical0.05 g/51
Injection, powder, for solutionIntramuscular; Intravenous
Injection, powder, for solutionParenteral
CreamTopical0.4 g/20mL
LiquidTopical3.20 g/160mL
EmulsionTopical2.8 g/140mL
SolutionIntramuscular
SolutionParenteral
Tablet, coatedOral20 mg
Tablet, coatedOral50 mg
SolutionTopical0.1 g/5mL
ShampooTopical0.001 g/1mL
PatchTopical0.46 g/23mL
Capsule, coatedOral
LiquidTopical0.11 g/5mL
Tablet
ShampooTopical1.08 g/360g
ShampooTopical1.2 mg/400mL
LiquidTopical2 g/100g
PatchTopical0.6 mg/51
SolutionTopical0.1 mg/201
ShampooTopical0.51 mg/510mL
CreamTopical1 g/50mL
CreamTopical2.14 g/100g
Tablet, effervescentOral
KitTopical
LiquidOral
PowderOral
Powder, for solutionIntravenous
LiquidTopical4 g/100mL
SyrupOral
LiquidTopical3.60 g/180mL
PatchTopical0.44 g/22g
PatchTopical0.54 g/27g
GelOral
CreamTopical1.20 g/60mL
Capsule, delayed releaseOral
EmulsionTopical2.4 mg/120mL
Solution / dropsTopical
LiquidTopical2.4 mg/120mL
CreamTopical2 g/50g
Tablet, extended releaseOral
SolutionTopical2.85 mg/150mL
PatchTopical0.59 g/27g
LiquidTopical2.0 g/100mL
CreamTopical1.0 g/50g
SprayTopical
SolutionIntravenous
Tablet, coatedOral150 mcg
GelTopical
Tablet, coatedOral
CreamTopical1.00 g/50mL
LotionTopical2.40 g/120g
GelTopical2 g/1mL
CreamTopical2 g/1mL
LiquidTopical4.0 mg/200mL
LiquidTopical0.001 g/100mL
PatchTopical0.54 g/27mL
PatchTopical0.50 g/25mL
LiquidTopical3.00 g/150mL
PatchTopical0.002 g/25mL
EmulsionTopical2.60 g/130mL
PatchTopical2.7 mg/100mg
TabletVaginal
LiquidTopical0.6 g/30mL
LotionTopical
InjectionIntramuscular
Liquid; tabletOral
Injection, powder, lyophilized, for solutionIntravenous
KitIntravenous
CreamTopical0.2 mg/10g
CreamTopical4.6 mg/23mL
CreamTopical0.06 g/3g
CreamTopical0.012 g/30g
CreamTopical2.8 g/140mL
CreamTopical1.4 g/70g
EmulsionTopical2.6 g/130mL
LiquidTopical0.6 mg/120mL
LotionTopical0.075 g/150g
PatchTopical0.6 g/101
ElixirOral
GelTopical5 mg/100mL
Tablet, chewableOral
LiquidIntravenous
SolutionOral
Tablet, sugar coatedOral
PatchTopical0.4 g/20g
CreamTopical
SolutionIntramuscular; Intravenous
GelTopical0.16 g/160g
GelTopical
CapsuleOral500 mg
TabletOral100 mg
OintmentTopical
Tablet, extended releaseOral500 mg / tab
LiquidIntramuscular; Intravenous100 mg / mL
TabletOral100 mg / tab
TabletOral500 mg / tab
TabletOral500 mg
TabletOral50 mg / tab
TabletOral
CreamTopical0.54 g/27g
LiquidTopical0.03 g/1.5mL
CreamTopical2 g/100g
Powder
LiquidTopical
PatchTopical
LiquidTopical5 g/100mL
Injection, solutionIntravenous
Suspension / dropsOral
Solution / dropsOral
Tablet, film coatedOral
EmulsionTopical
PillOral
GelTopical0.02 1/120mL
LotionTopical2.0 g/100g
CreamTopical1.2 g/60mL
LiquidTopical3.2 g/160mL
TabletOral
Capsule, liquid filledOral
OilTopical
SolutionTopical0.4 mg/20mL
LotionTopical2 g/100mL
CreamTopical1.0 mg/50mL
CreamTopical0.5 mg/25mL
Syrup
PatchTopical2.1 g/100g
CreamTopical0.3 mg/15mL
PatchTopical0.56 g/28g
PatchTopical0.20 g/10g
CreamTopical0.1 g/100g
LotionTopical2 g/100g
GelTopical2 g/100g
Injection, powder, for solutionIntravenous
LiquidTopical0.02 mL/1mL
Capsule, extended releaseOral
CapsuleOral
CreamTopical1.1 g/55mL
CreamTopical1 g/100mL
EmulsionTopical1 g/100mL
GelTopical1.0 g/50mL
EmulsionTopical2 g/100mL
CreamTopical0.15 g/30g
Powder, for solutionIntramuscular; Intravenous
Powder, for solutionOral
LiquidTopical3.0 g/150mL
CreamTopical0.6 g/30g
ShampooTopical0.3 g/100mL
PelletTopical0.3 g/100g
CreamTopical1 g/50g
CreamTopical1.2 g/60g
PatchTopical0.5 g/25mL
CreamTopical1 mg/50mL
CreamTopical1.0 g/50mL
CreamTopical0.7 g/35mL
CreamTopical2.4 g/120mL
CreamTopical0.4 mg/20mL
CreamTopical0.9 mg/45mL
Injection, powder, lyophilized, for solutionIntramuscular; Intravenous
LozengeOral
LiquidTopical0.4 mg/20mL
CapsuleOral500 mg / cap
PowderTopical
InjectionIntramuscular; Intravenous
InjectionIntravenous
Injection, solutionIntramuscular; Intravenous
KitOral
Capsule, gelatin coatedOral
CreamTopical1.5 g/75g
LiquidTopical1 g/50mL
EmulsionTopical2.80 g/140mL
GelTopical2.0 g/100mL
LiquidTopical2.80 g/140mL
CreamTopical3.0 g/150mL
EmulsionTopical3.0 g/150mL
CreamTopical2.0 g/40mL
LiquidTopical3 g/100mL
TabletOral250 mg
TabletOral200 mg
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)130 °CPhysProp
boiling point (°C)157 °C at 5.00E-04 mm HgPhysProp
water solubility5E+005 mg/L (at 25 °C)MERCK INDEX (1996)
logP-0.37HANSCH,C ET AL. (1995)
logS0.61ADME Research, USCD
pKa3.35 (at 20 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
logP-0.39ChemAxon
pKa (Strongest Acidic)13.39ChemAxon
pKa (Strongest Basic)3.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.98 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.98 m3·mol-1ChemAxon
Polarizability11.71 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9831
Blood Brain Barrier+0.9911
Caco-2 permeable+0.8077
P-glycoprotein substrateNon-substrate0.8778
P-glycoprotein inhibitor INon-inhibitor0.9816
P-glycoprotein inhibitor IINon-inhibitor0.9955
Renal organic cation transporterNon-inhibitor0.8727
CYP450 2C9 substrateNon-substrate0.8702
CYP450 2D6 substrateNon-substrate0.8913
CYP450 3A4 substrateNon-substrate0.7653
CYP450 1A2 substrateNon-inhibitor0.832
CYP450 2C9 inhibitorNon-inhibitor0.9339
CYP450 2D6 inhibitorNon-inhibitor0.9399
CYP450 2C19 inhibitorNon-inhibitor0.9523
CYP450 3A4 inhibitorNon-inhibitor0.9274
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.943
Ames testNon AMES toxic0.9483
CarcinogenicityNon-carcinogens0.9097
BiodegradationNot ready biodegradable0.7807
Rat acute toxicity1.5739 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9947
hERG inhibition (predictor II)Non-inhibitor0.9581
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)GC-MSsplash10-004i-0900000000-acb6a21304b0c09c8472
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-004r-0900000000-ce86dcff0153b66dd538
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)GC-MSsplash10-004i-9500000000-790385e574240b8d39de
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0udi-2910000000-d760b65bb76d6464038e
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-004i-4900000000-47c6f72d1bb5465c1376
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0kor-9800000000-1809e537780b814af0c9
GC-MS Spectrum - EI-BGC-MSsplash10-0kor-9800000000-c4a5ff5285417499eff8
GC-MS Spectrum - EI-BGC-MSsplash10-004i-0900000000-0e84a60cc2a2d44704f4
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004i-0900000000-acb6a21304b0c09c8472
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004r-0900000000-ce86dcff0153b66dd538
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004i-9500000000-790385e574240b8d39de
GC-MS Spectrum - GC-MSGC-MSsplash10-0udi-2910000000-d760b65bb76d6464038e
GC-MS Spectrum - GC-MSGC-MSsplash10-004i-4900000000-47c6f72d1bb5465c1376
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004i-0900000000-23a567506bfbc259e77c
Mass Spectrum (Electron Ionization)MSsplash10-0kor-9600000000-2b1c5667d92bc1b80b36
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-00di-2900000000-72a7c92eb2667f5b6c3f
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-001i-9000000000-6486d230a4a2fd4bab0e
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-001i-9000000000-6486d230a4a2fd4bab0e
MS/MS Spectrum - EI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-0kor-9800000000-89d56b6cb7e033699d24
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-00di-0900000000-eed71abbb10ba926c13d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-00di-3900000000-0c62aa6aba6e23b6c195
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-001i-9100000000-4357a8833611d1756c59
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-001i-9000000000-c9685717817d0081fe6d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-0fc0-9000000000-ec0ccca306f38cf72a78
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-00di-4900000000-f6d71a6c467f84ddd6ab
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-001i-9100000000-62c4bd312efbfa37d1a1
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-00di-4900000000-05714b528dc84942b9db
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-001i-9100000000-edb6a77c0dfdcbdacc5d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-2c7ec333d35eb740520a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-9600000000-466f98885e2efba73575
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-9200000000-6ef8d7e5edcdd0b02758
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-f38177aa475e58941088
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-9800000000-6a883d82fcd7c450f6ce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-882d0c59d946a5087b9f
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-0900000000-eed71abbb10ba926c13d
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-3900000000-0c62aa6aba6e23b6c195
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-9100000000-4357a8833611d1756c59
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-9000000000-c9685717817d0081fe6d
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0fc0-9000000000-ec0ccca306f38cf72a78
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-0900000000-960acce7ead55399b5db
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-4900000000-f6d71a6c467f84ddd6ab
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-9100000000-ecd545b7ad8ecb3879d2
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-4900000000-05714b528dc84942b9db
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-9100000000-edb6a77c0dfdcbdacc5d
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00di-0900000000-b52f4a92a2f9e7d5d4b7
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Targets

Drugtargets
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Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Yes
Actions
Product of
General Function
Nad+-diphthamide adp-ribosyltransferase activity
Specific Function
An NAD-dependent ADP-ribosyltransferase (ADPRT). Catalyzes the transfer of the ADP ribosyl moiety of oxidized NAD (NAD(+)) onto eukaryotic elongation factor 2 (eEF-2) thus arresting protein synthes...
Gene Name
eta
Uniprot ID
P11439
Uniprot Name
Exotoxin A
Molecular Weight
69283.345 Da
References
  1. Li M, Dyda F, Benhar I, Pastan I, Davies DR: Crystal structure of the catalytic domain of Pseudomonas exotoxin A complexed with a nicotinamide adenine dinucleotide analog: implications for the activation process and for ADP ribosylation. Proc Natl Acad Sci U S A. 1996 Jul 9;93(14):6902-6. [Article]
  2. Pollack M: The role of exotoxin A in pseudomonas disease and immunity. Rev Infect Dis. 1983 Nov-Dec;5 Suppl 5:S979-84. doi: 10.1093/clinids/5.supplement_5.s979. [Article]
  3. Armstrong S, Merrill AR: Toward the elucidation of the catalytic mechanism of the mono-ADP-ribosyltransferase activity of Pseudomonas aeruginosa exotoxin A. Biochemistry. 2004 Jan 13;43(1):183-94. doi: 10.1021/bi034772u. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Nad binding
Specific Function
Not Available
Gene Name
LDHA
Uniprot ID
P00338
Uniprot Name
L-lactate dehydrogenase A chain
Molecular Weight
36688.465 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Binder
General Function
Zinc ion binding
Specific Function
Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
Gene Name
PARP1
Uniprot ID
P09874
Uniprot Name
Poly [ADP-ribose] polymerase 1
Molecular Weight
113082.945 Da
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
NAD-dependent lysine demalonylase, desuccinylase and deglutarylase that specifically removes malonyl, succinyl and glutaryl groups on target proteins (PubMed:21908771, PubMed:22076378, PubMed:24703...
Gene Name
SIRT5
Uniprot ID
Q9NXA8
Uniprot Name
NAD-dependent protein deacylase sirtuin-5, mitochondrial
Molecular Weight
33880.605 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Product of
General Function
Transferase activity
Specific Function
Synthesizes the second messagers cyclic ADP-ribose and nicotinate-adenine dinucleotide phosphate, the former a second messenger that elicits calcium release from intracellular stores. May be involv...
Gene Name
BST1
Uniprot ID
Q10588
Uniprot Name
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 2
Molecular Weight
35723.545 Da
References
  1. Moreschi I, Bruzzone S, Melone L, De Flora A, Zocchi E: NAADP+ synthesis from cADPRP and nicotinic acid by ADP-ribosyl cyclases. Biochem Biophys Res Commun. 2006 Jun 30;345(2):573-80. Epub 2006 Apr 27. [Article]
  2. Ferrero E, Malavasi F: Human CD38, a leukocyte receptor and ectoenzyme, is a member of a novel eukaryotic gene family of nicotinamide adenine dinucleotide+-converting enzymes: extensive structural homology with the genes for murine bone marrow stromal cell antigen 1 and aplysian ADP-ribosyl cyclase. J Immunol. 1997 Oct 15;159(8):3858-65. [Article]

Enzymes

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
Curator comments
Data supporting this enzyme action are limited to the results of 1 in vitro study. The clinical correlation of this enzyme action is unknown.
General Function
Steroid hydroxylase activity
Specific Function
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic...
Gene Name
CYP2D6
Uniprot ID
P10635
Uniprot Name
Cytochrome P450 2D6
Molecular Weight
55768.94 Da
References
  1. Gaudineau C, Auclair K: Inhibition of human P450 enzymes by nicotinic acid and nicotinamide. Biochem Biophys Res Commun. 2004 May 7;317(3):950-6. doi: 10.1016/j.bbrc.2004.03.137. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Substrate
Inhibitor
General Function
Steroid hydroxylase activity
Specific Function
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic ...
Gene Name
CYP2E1
Uniprot ID
P05181
Uniprot Name
Cytochrome P450 2E1
Molecular Weight
56848.42 Da
References
  1. Gaudineau C, Auclair K: Inhibition of human P450 enzymes by nicotinic acid and nicotinamide. Biochem Biophys Res Commun. 2004 May 7;317(3):950-6. doi: 10.1016/j.bbrc.2004.03.137. [Article]
  2. Real AM, Hong S, Pissios P: Nicotinamide N-oxidation by CYP2E1 in human liver microsomes. Drug Metab Dispos. 2013 Mar;41(3):550-3. doi: 10.1124/dmd.112.049734. Epub 2012 Dec 21. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
Gene Name
CYP3A4
Uniprot ID
P08684
Uniprot Name
Cytochrome P450 3A4
Molecular Weight
57342.67 Da
References
  1. Gaudineau C, Auclair K: Inhibition of human P450 enzymes by nicotinic acid and nicotinamide. Biochem Biophys Res Commun. 2004 May 7;317(3):950-6. doi: 10.1016/j.bbrc.2004.03.137. [Article]
  2. Zhou S, Yung Chan S, Cher Goh B, Chan E, Duan W, Huang M, McLeod HL: Mechanism-based inhibition of cytochrome P450 3A4 by therapeutic drugs. Clin Pharmacokinet. 2005;44(3):279-304. doi: 10.2165/00003088-200544030-00005. [Article]

Drug created on June 13, 2005 13:24 / Updated on July 24, 2021 14:58