Details of the Drug

General Information of Drug (ID: DM9IBHU)

• Drug Name: Ado-P-Ch2-P-Ps-Ado
• Synonyms: ADO-P-CH2-P-PS-ADO; p1-p2-methylene-p3-thio-diadenosine triphosphate; IB2; AC1OAHZQ; DB04389; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid; Adenosine 5'-[[alpha,beta-methylene]diphosphoric acid beta-[5'-adenosyloxy(mercapto)phosphinyl]] ester

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); 770.5
  Logarithm of the Partition Coefficient (xlogp); -5.6
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 23
• Chemical Identifiers:
  Formula: C21H29N10O14P3S
  IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
  Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=S)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)N
  InChI: InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14-,15-,20-,21-,48?/m1/s1
  InChIKey: UJCWOSLCGXVJOD-VEBDTVEDSA-N
• Cross-matching ID:
  PubChem CID: 6858209
  DrugBank ID: DB04389
  TTD ID: D09KQT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fragile histidine triad protein (FHIT)	TTMS54D	FHIT_HUMAN	Inhibitor	[1]

References

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