Details of the Drug

General Information of Drug (ID: DMKY7T8)

• Drug Name: Adenosine-5'-Rp-Alpha-Thio-Triphosphate
• Synonyms: ADENOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE; ATP-alpha-S; AC1OAHXZ; SCHEMBL307389; CHEMBL3774733; adenosine 5'-O-(1-thiotriphosphate); DB02355; T99; [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 523.25
  Logarithm of the Partition Coefficient (xlogp); -4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 17
• Chemical Identifiers:
  Formula: C10H16N5O12P3S
  IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
  Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
  InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-,30?/m1/s1
  InChIKey: ROYJKVPBJVNHCQ-VWJVIAGJSA-N
• Cross-matching ID:
  PubChem CID: 6858181
  DrugBank ID: DB02355
  TTD ID: D0C6LS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenylate cyclase (ADCY)	TT2QM9D	NOUNIPROTAC	Inhibitor	[1]

References

• [1] DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.