Identification
- Generic Name
- Flavin-adenine dinucleotide-N5-isobutyl ketone
- DrugBank Accession Number
- DB03531
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Flavin-adenine dinucleotide-N5-isobutyl ketone (DB03531)
- Weight
- Average: 855.6396
Monoisotopic: 855.198999269 - Chemical Formula
- C31H39N9O16P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UD-amino-acid oxidase Not Available 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- 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
- Affected organisms
- 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
- External Links
Clinical Trials
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
Property Value Source Water Solubility 0.0931 mg/mL ALOGPS logP 0.03 ALOGPS logP -4.5 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon pKa (Strongest Basic) 3.38 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 19 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 364.68 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 235.75 m3·mol-1 Chemaxon Polarizability 75.92 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9358 Blood Brain Barrier - 0.6615 Caco-2 permeable - 0.6787 P-glycoprotein substrate Substrate 0.6637 P-glycoprotein inhibitor I Non-inhibitor 0.8019 P-glycoprotein inhibitor II Non-inhibitor 0.9348 Renal organic cation transporter Non-inhibitor 0.9646 CYP450 2C9 substrate Non-substrate 0.7952 CYP450 2D6 substrate Non-substrate 0.8138 CYP450 3A4 substrate Substrate 0.5977 CYP450 1A2 substrate Non-inhibitor 0.823 CYP450 2C9 inhibitor Non-inhibitor 0.8547 CYP450 2D6 inhibitor Non-inhibitor 0.8583 CYP450 2C19 inhibitor Non-inhibitor 0.8392 CYP450 3A4 inhibitor Non-inhibitor 0.8347 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8954 Ames test Non AMES toxic 0.7614 Carcinogenicity Non-carcinogens 0.8003 Biodegradation Not ready biodegradable 0.9855 Rat acute toxicity 2.4720 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9557 hERG inhibition (predictor II) Inhibitor 0.5826
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52