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Identification
NameThionicotinamide-Adenine-Dinucleotide
Accession NumberDB03893  (EXPT02928)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 679.491
Monoisotopic: 679.086277699
Chemical FormulaC21H27N7O13P2S
InChI KeyUQYPZLRUJKCREN-XCSFTKGKSA-N
InChI
InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamothioyl-1$l^{5}-pyridin-1-ylium
SMILES
NC(=S)C1=CC=C[N+](=C1)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentPurine Ribonucleoside Diphosphates
Alternative parentsDisaccharide Phosphates; Other Disaccharides; Organic Pyrophosphates; Purines and Purine Derivatives; Aminopyrimidines and Derivatives; Pyridinium Derivatives; Organophosphate Esters; Organic Phosphoric Acids; N-substituted Imidazoles; Primary Aromatic Amines; Tetrahydrofurans; Thioamides; Oxolanes; 1,2-Diols; Secondary Alcohols; Polyamines; Ethers; Thiocarboxylic Acid Amides
Substituentspentose disaccharide; disaccharide phosphate; disaccharide; organic pyrophosphate; purine; imidazopyrimidine; aminopyrimidine; pyridinium; n-substituted imidazole; organic phosphate; phosphoric acid ester; primary aromatic amine; pyridine; pyrimidine; oxolane; tetrahydrofuran; imidazole; thioamide; azole; secondary alcohol; 1,2-diol; polyamine; thiocarboxylic acid amide; thiocarboxylic acid derivative; ether; amine; primary amine; organonitrogen compound; alcohol
Classification descriptionThis compound belongs to the purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.9815
Blood Brain Barrier + 0.7574
Caco-2 permeable - 0.6785
P-glycoprotein substrate Non-substrate 0.72
P-glycoprotein inhibitor I Non-inhibitor 0.8787
P-glycoprotein inhibitor II Non-inhibitor 0.988
Renal organic cation transporter Non-inhibitor 0.9352
CYP450 2C9 substrate Non-substrate 0.842
CYP450 2D6 substrate Non-substrate 0.8184
CYP450 3A4 substrate Non-substrate 0.5339
CYP450 1A2 substrate Non-inhibitor 0.8506
CYP450 2C9 substrate Non-inhibitor 0.85
CYP450 2D6 substrate Non-inhibitor 0.9134
CYP450 2C19 substrate Non-inhibitor 0.8597
CYP450 3A4 substrate Non-inhibitor 0.7984
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8746
Ames test Non AMES toxic 0.7117
Carcinogenicity Non-carcinogens 0.8472
Biodegradation Not ready biodegradable 0.9961
Rat acute toxicity 2.6079 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9639
hERG inhibition (predictor II) Non-inhibitor 0.5372
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.703ALOGPS
logP-1ALOGPS
logP-9.6ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area304.02 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity148.87 m3·mol-1ChemAxon
Polarizability59.71 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936823
PubChem Substance46508498
HETSND
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Glyceraldehyde-3-phosphate dehydrogenase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glyceraldehyde-3-phosphate dehydrogenase P04406 Details

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
  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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22