Identification

Generic Name
7,8-Dihydroneopterin
DrugBank Accession Number
DB04425
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 255.2306
Monoisotopic: 255.096753929
Chemical Formula
C9H13N5O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydroneopterin aldolaseNot AvailableStaphylococcus aureus
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
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Toxicity

Not Available

Pathways
Not Available
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
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pteridines and derivatives
Sub Class
Pterins and derivatives
Direct Parent
Biopterins and derivatives
Alternative Parents
Secondary alkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Vinylogous amides / Heteroaromatic compounds / Secondary alcohols / Ketimines / Propargyl-type 1,3-dipolar organic compounds / Polyols / Azacyclic compounds
show 5 more
Substituents
Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Biopterin / Heteroaromatic compound / Hydrocarbon derivative / Imine / Ketimine
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
dihydropterin, neopterins (CHEBI:17001)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YQIFAMYNGGOTFB-XINAWCOVSA-N
InChI
InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1
IUPAC Name
2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3,4,7,8-tetrahydropteridin-4-one
SMILES
NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)CO)C(=O)N1

References

General References
Not Available
KEGG Compound
C04874
PubChem Compound
65074
PubChem Substance
46507616
ChemSpider
58584
ChEBI
17001
ZINC
ZINC000004096578
PDBe Ligand
NPR

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.98 mg/mLALOGPS
logP-2.2ALOGPS
logP-3Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)7.62Chemaxon
pKa (Strongest Basic)0.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area152.56 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity69.86 m3·mol-1Chemaxon
Polarizability24.06 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8363
Blood Brain Barrier+0.5469
Caco-2 permeable-0.7354
P-glycoprotein substrateSubstrate0.7652
P-glycoprotein inhibitor INon-inhibitor0.9687
P-glycoprotein inhibitor IINon-inhibitor0.9871
Renal organic cation transporterNon-inhibitor0.7638
CYP450 2C9 substrateNon-substrate0.8293
CYP450 2D6 substrateNon-substrate0.7703
CYP450 3A4 substrateNon-substrate0.5703
CYP450 1A2 substrateNon-inhibitor0.8039
CYP450 2C9 inhibitorNon-inhibitor0.9024
CYP450 2D6 inhibitorNon-inhibitor0.9251
CYP450 2C19 inhibitorNon-inhibitor0.8954
CYP450 3A4 inhibitorNon-inhibitor0.8578
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9738
Ames testNon AMES toxic0.6088
CarcinogenicityNon-carcinogens0.8841
BiodegradationNot ready biodegradable0.9953
Rat acute toxicity2.3720 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9843
hERG inhibition (predictor II)Non-inhibitor0.7206
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-MS (6 TMS)GC-MSsplash10-00l5-1910400000-bd112529d925635514cd
GC-MS Spectrum - GC-MS (5 TMS)GC-MSsplash10-00di-2932500000-19e8700372faabe73f7a
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Kind
Protein
Organism
Staphylococcus aureus
Pharmacological action
Unknown
General Function
Isomerase activity
Specific Function
Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin. Can also catalyze the epimerization of carbon 2' of dihydroneopterin to dihydromonapterin.
Gene Name
folB
Uniprot ID
P56740
Uniprot Name
Dihydroneopterin aldolase
Molecular Weight
13750.58 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52