Details of the Drug

General Information of Drug (ID: DM75Q34)

Drug Name
NADPH
Synonyms
NADP-reduced; reduced Cozymase II; reduced Coenzyme II; b-NADPH; reduced Codehydrase II; Dihydrocodehydrogenase II; dihydronicotinamide adenine dinucleotide-P; GTPL3041; Triphosphopyridine nucleotide reduced; Reduced triphosphopyridine nucleotide; dihydrotriphosphopyridine nucleotide reduced; Nicotinamide-adenine-dinucleotide-phosphorate; b-Nicotinamide-adenine-dinucleotide-phosphorate; Nicotinamide-adenine-dinucleotide-phosphoric acid; beta-Nicotinamide-adenine-dinucleotide-phosphorate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 745.4
Logarithm of the Partition Coefficient (xlogp) -6.8
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 22
Chemical Identifiers
Formula
C21H30N7O17P3
IUPAC Name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Canonical SMILES
C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
Cross-matching ID
PubChem CID
5884
ChEBI ID
CHEMBL16474
CAS Number
53-57-6
UNII
381Q4X082D
DrugBank ID
DB02338
TTD ID
D03DWG
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Plasmodium Oxoacyl-[acyl-carrier protein] reductase (Malaria fabG) TTBE4IR Q965D6_PLAFA Cofactor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3041).
2 Functional characterization of beta-ketoacyl-ACP reductase (FabG) from Plasmodium falciparum. Biochem Biophys Res Commun. 2003 Mar 28;303(1):387-92.