Details of the Drug

General Information of Drug (ID: DMCZH5B)

• Drug Name: GS-9256
• Synonyms: GS-9256; UNII-8V42Y78HRU; 1001094-46-7; GS 9256; 8V42Y78HRU; [[8-chloro-2-[2-(isopropylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy-(cyclopentoxycarbonylamino)-dioxo-[ ]yl]-[(2,6-difluorophenyl)methyl]phosphinic acid; GS9256; SCHEMBL9987287; CHEMBL1956820; DTXSID70142946; DB12876

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis C virus infection	1E51.1	Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 957.5
  Logarithm of the Partition Coefficient (xlogp); 8.5
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C46H56ClF2N6O8PS
  IUPAC Name: [(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
  Canonical SMILES: CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6CCCCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7)P(=O)(CC8=C(C=CC=C8F)F)O
  InChI: InChI=1S/C46H56ClF2N6O8PS/c1-26(2)50-44-52-36(25-65-44)35-21-39(30-18-19-38(61-3)40(47)41(30)51-35)62-29-20-37-42(56)54-46(64(59,60)24-31-32(48)15-11-16-33(31)49)22-27(46)12-7-5-4-6-8-17-34(43(57)55(37)23-29)53-45(58)63-28-13-9-10-14-28/h11,15-16,18-19,21,25-29,34,37H,4-10,12-14,17,20,22-24H2,1-3H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t27-,29-,34+,37+,46+/m1/s1
  InChIKey: RFGUWOCFYCYEDM-ZOMNBDOOSA-N
• Cross-matching ID:
  PubChem CID: 24823649
  CAS Number: 1001094-46-7
  DrugBank ID: DB12876
  TTD ID: D05TKB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Protease (HIV PR)	TT5FNQT	POL_HV1B1	Inhibitor	[1]

References

• [1] Clinical pipeline report, company report or official report of Gilead (2011).