GS-9256

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Synonyms
Status
Molecule Category Free-form
UNII 8V42Y78HRU
EPA CompTox DTXSID70142946

Structure

InChI Key RFGUWOCFYCYEDM-ZOMNBDOOSA-N
Smiles COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H56ClF2N6O8PS
Molecular Weight 957.48
AlogP 9.55
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 181.31
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 65.0

Pharmacology

Mechanism of Action Action Reference
Hepatitis C virus serine protease, NS3/NS4A inhibitor INHIBITOR PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus subtype 1b
20 4 - 0.089 -

Cross References

Resources Reference
ChEMBL CHEMBL1956820
DrugBank DB12876
FDA SRS 8V42Y78HRU
PubChem 24823649
SureChEMBL SCHEMBL9987287
ZINC ZINC000150609284
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