3-Acetylpyridine Adenine Dinucleotide
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Identification
- Generic Name
- 3-Acetylpyridine Adenine Dinucleotide
- DrugBank Accession Number
- DB03363
- Background
A coenzyme composed of ribosylnicotinamide 5'-diphosphate coupled to adenosine 5'-phosphate by pyrophosphate linkage. It is found widely in nature and is involved in numerous enzymatic reactions in which it serves as an electron carrier by being alternately oxidized (NAD+) and reduced (NADH). (Dorland, 27th ed)
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 662.437
Monoisotopic: 662.113872658 - Chemical Formula
- C22H28N6O14P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U4-hydroxy-tetrahydrodipicolinate reductase Not Available Escherichia coli (strain K12) - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KPVQNXLUPNWQHM-RBEMOOQDSA-N
- InChI
- InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
- IUPAC Name
- 3-acetyl-1-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium
- SMILES
- [H][C@]1(COP([O-])(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C(C)=O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
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 2.12 mg/mL ALOGPS logP -0.89 ALOGPS logP -9.3 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) 4.93 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 295.07 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 142.2 m3·mol-1 Chemaxon Polarizability 58.98 Å3 Chemaxon Number of Rings 5 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 - 0.8925 Blood Brain Barrier + 0.7154 Caco-2 permeable - 0.7333 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.8837 P-glycoprotein inhibitor II Non-inhibitor 0.9556 Renal organic cation transporter Non-inhibitor 0.9423 CYP450 2C9 substrate Non-substrate 0.8098 CYP450 2D6 substrate Non-substrate 0.8372 CYP450 3A4 substrate Substrate 0.5196 CYP450 1A2 substrate Non-inhibitor 0.9056 CYP450 2C9 inhibitor Non-inhibitor 0.9104 CYP450 2D6 inhibitor Non-inhibitor 0.9023 CYP450 2C19 inhibitor Non-inhibitor 0.9003 CYP450 3A4 inhibitor Non-inhibitor 0.8794 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9065 Ames test Non AMES toxic 0.8324 Carcinogenicity Non-carcinogens 0.8995 Biodegradation Not ready biodegradable 0.9804 Rat acute toxicity 2.6894 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9615 hERG inhibition (predictor II) Non-inhibitor 0.6287
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 225.01836 predictedDeepCCS 1.0 (2019) [M+H]+ 226.91377 predictedDeepCCS 1.0 (2019) [M+Na]+ 232.777 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on ch or ch2 groups, nad or nadp as acceptor
- Specific Function
- Catalyzes the conversion of 4-hydroxy-tetrahydrodipicolinate (HTPA) to tetrahydrodipicolinate. Can use both NADH and NADPH as a reductant, with NADH being twice as effective as NADPH.
- Gene Name
- dapB
- Uniprot ID
- P04036
- Uniprot Name
- 4-hydroxy-tetrahydrodipicolinate reductase
- Molecular Weight
- 28756.34 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52