Flavin-adenine dinucleotide-N5-isobutyl ketone

Identification

Name
Flavin-adenine dinucleotide-N5-isobutyl ketone
Accession Number
DB03531
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 855.6396
Monoisotopic: 855.198999269
Chemical Formula
C31H39N9O16P2
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UD-amino-acid oxidaseNot AvailableHumans
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
Affected organisms
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside diphosphates
Alternative Parents
Pentose phosphates / Alkyldiarylamines / Glycosylamines / Pteridines and derivatives / Organic pyrophosphates / Monosaccharide phosphates / Imidazopyrimidines / Monoalkyl phosphates / Hydroxypyrimidines / Imidolactams
show 17 more
Substituents
5,6-dihydropyrimidine / Alcohol / Alkyl phosphate / Alkyldiarylamine / Amidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group
show 37 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NQOFHJRBABCNHU-UYOVOMPXSA-N
InChI
InChI=1S/C31H39N9O16P2/c1-12(2)29(47)40-16-6-14(4)13(3)5-15(16)38(27-21(40)28(46)37-31(48)36-27)7-17(41)22(43)18(42)8-53-57(49,50)56-58(51,52)54-9-19-23(44)24(45)30(55-19)39-11-35-20-25(32)33-10-34-26(20)39/h5-6,10-12,17-19,22-24,30,32,41-45H,7-9H2,1-4H3,(H3-,36,37,46,48,49,50,51,52)/t17-,18+,19+,22-,23+,24+,30+/m0/s1
IUPAC Name
9-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4S)-5-[7,8-dimethyl-5-(2-methylpropanoyl)-4-oxido-2-oxo-1H,2H,5H,10H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-6-imino-6H-9lambda5-purin-9-ylium
SMILES
CC(C)C(=O)N1C2=C(C=C(C)C(C)=C2)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[N+]2=CN=C3C2=NC=NC3=N)C2=C1C([O-])=NC(=O)N2

References

General References
Not Available
PubChem Compound
131704249
PubChem Substance
46508848
ChemSpider
64873370
PDBe Ligand
FAB

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 Solubility0.0931 mg/mLALOGPS
logP0.03ALOGPS
logP-4.5ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)1.8ChemAxon
pKa (Strongest Basic)3.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area364.68 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity235.75 m3·mol-1ChemAxon
Polarizability75.92 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9358
Blood Brain Barrier-0.6615
Caco-2 permeable-0.6787
P-glycoprotein substrateSubstrate0.6637
P-glycoprotein inhibitor INon-inhibitor0.8019
P-glycoprotein inhibitor IINon-inhibitor0.9348
Renal organic cation transporterNon-inhibitor0.9646
CYP450 2C9 substrateNon-substrate0.7952
CYP450 2D6 substrateNon-substrate0.8138
CYP450 3A4 substrateSubstrate0.5977
CYP450 1A2 substrateNon-inhibitor0.823
CYP450 2C9 inhibitorNon-inhibitor0.8547
CYP450 2D6 inhibitorNon-inhibitor0.8583
CYP450 2C19 inhibitorNon-inhibitor0.8392
CYP450 3A4 inhibitorNon-inhibitor0.8347
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8954
Ames testNon AMES toxic0.7614
CarcinogenicityNon-carcinogens0.8003
BiodegradationNot ready biodegradable0.9855
Rat acute toxicity2.4720 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9557
hERG inhibition (predictor II)Inhibitor0.5826
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
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

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids...
Gene Name
DAO
Uniprot ID
P14920
Uniprot Name
D-amino-acid oxidase
Molecular Weight
39473.75 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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

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