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
Structure
3D MOL 2D MOL
#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
UNII
8V42Y78HRU
DrugBank ID
DB12876
TTD ID
D05TKB
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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