General Information of Drug (ID: DME9S8M)

Drug Name
2'-Monophosphoadenosine 5'-Diphosphoribose
Synonyms
53-59-8; Cozymase II; Codehydrogenase II; TPN (nucleotide); Codehydrase II; Nadide phosphate; NAD phosphate; EINECS 200-178-1; BRN 3885115; nicotinamide adenine dinucleotide phosphate; CHEBI:44409; beta-NADP; Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt; beta-TPN; TPN-ox; nadp nicotinamide-adenine-dinucleotide phosphate; Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen p
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) 743.4
Logarithm of the Partition Coefficient (xlogp) -7.1
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 21
Chemical Identifiers
Formula
C21H28N7O17P3
IUPAC Name
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Canonical SMILES
C1=CC(=C[N+](=C1)[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)C(=O)N
InChI
InChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
InChIKey
XJLXINKUBYWONI-XCSFTKGKSA-N
Cross-matching ID
PubChem CID
46936685
TTD ID
D0J2FY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aldose reductase (AKR1B1) TTFBNVI ALDR_HUMAN Inhibitor [1]
Bacterial Aspartate-semialdehyde dehydrogenase (Bact asd2) TTQWGU9 DHAS2_VIBCH Inhibitor [1]
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) TTN7BL9 DHI1_HUMAN Inhibitor [1]
Dihydrodiol dehydrogenase type I (AKR1C3) TT5ZWB6 AK1C3_HUMAN Inhibitor [1]
Entamoeba Alcohol dehydrogenase 2 (Entamo ADH2) TTJS7O4 ADH2_ENTHI Inhibitor [1]
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1) TTIWB6L DHB1_HUMAN Inhibitor [1]
Glucose-6-phosphate dehydrogenase (G6PD) TTKN8W0 G6PD_HUMAN Inhibitor [1]
HMG-CoA reductase (HMGCR) TTPADOQ HMDH_HUMAN Inhibitor [1]
Nitric-oxide synthase brain (NOS1) TTZUFI5 NOS1_HUMAN Inhibitor [1]
Polypeptide deformylase (PDF) TT9SL3Q DEFM_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
HMG-CoA reductase (HMGCR) DTT HMGCR 1.01E-05 0.65 1.53
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) DTT HSD11B1 1.35E-01 -0.16 -0.79
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.