Details of the Drug

General Information of Drug (ID: DMT6S9B)

• Drug Name: GS-522

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Terminated	[1]

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1138.1
  Logarithm of the Partition Coefficient (xlogp); -13.9
  Rotatable Bond Count (rotbonds); 35
  Hydrogen Bond Donor Count (hbonddonor); 22
  Hydrogen Bond Acceptor Count (hbondacc); 23
• Chemical Identifiers:
  Formula: C42H71N15O22
  IUPAC Name: 2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
  Canonical SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CN)O
  InChI: InChI=1S/C42H71N15O22/c1-16(58)31(37(74)48-8-23(65)46-13-28(70)55-36(21(6)63)42(79)57-34(19(4)61)40(77)50-10-25(67)47-15-30(72)73)53-29(71)14-51-38(75)32(17(2)59)52-27(69)12-45-24(66)9-49-39(76)33(18(3)60)56-41(78)35(20(5)62)54-26(68)11-44-22(64)7-43/h16-21,31-36,58-63H,7-15,43H2,1-6H3,(H,44,64)(H,45,66)(H,46,65)(H,47,67)(H,48,74)(H,49,76)(H,50,77)(H,51,75)(H,52,69)(H,53,71)(H,54,68)(H,55,70)(H,56,78)(H,57,79)(H,72,73)/t16-,17-,18-,19-,20-,21-,31+,32+,33+,34+,35+,36+/m1/s1
  InChIKey: QHRKUKVLFJBEQL-CPVSMZBNSA-N
• Cross-matching ID:
  PubChem CID: 9898337
  TTD ID: D0S6XJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IIa (F2)	TT6L509	THRB_HUMAN	Inhibitor	[2]

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003259)
• [2] A novel oligodeoxynucleotide inhibitor of thrombin. I. In vitro metabolic stability in plasma and serum. Pharm Res. 1995 Dec;12(12):1937-42.