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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:16474
CAS Number: 53-57-6
UNII: 381Q4X082D
DrugBank ID: DB02338
TTD ID: D03DWG

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.