Details of the Drug

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
• #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
  UNII: BY8P107XEP
  DrugBank ID: DB03461
  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 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

References

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