Simeprevir
Simeprevir is a macrocyclic peptidomimetic inhibitor of the hepatitis C virus NS3/4A serine protease, used for the treatment of chronic hepatitis C virus (HCV) genotype 1 and 4 infection in combination with other antiviral agents. By competitively binding the NS3/4A protease active site, it blocks viral polyprotein processing and inhibits HCV replication. It achieves high sustained virologic response rates when combined with sofosbuvir or pegylated interferon plus ribavirin.
Khối lượng phân tử
749,9000 g/mol
LogP
4,80
TPSA
194,00 Ų
Lipinski RO5
Đạt
Lĩnh vực điều trị
Cơ chế tác dụng
Inhibits the NS3/4A serine protease of hepatitis C virus, blocking the processing of the viral polyprotein essential for replication.
Pharmacokinetics (PK)
Pharmacodynamics (PD)
Inhibits the NS3/4A serine protease of hepatitis C virus, blocking the processing of the viral polyprotein essential for replication.
Cấu trúc 2D
Cite this structure
Embed this structure
SMILES
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChI
InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
Molecular Formula
C38H47N5O7S2
HBD / HBA
2 / 10
Liên kết có thể quay
8
Nguyên tử nặng
52
No targets recorded
Target interaction data is not yet available for this drug.
No interactions recorded
Drug interaction data is not yet available for this compound.
No side effects recorded
Side effect data is not yet available for this drug.
Câu hỏi thường gặp
Simeprevir is a macrocyclic peptidomimetic inhibitor of the hepatitis C virus NS3/4A serine protease, used for the treatment of chronic hepatitis C virus (HCV) genotype 1 and 4 infection in combination with other antiviral agents. By competitively binding the NS3/4A protease active site, it blocks viral polyprotein processing and inhibits HCV replication. It achieves high sustained virologic response rates when combined with sofosbuvir or pegylated interferon plus ribavirin.
Inhibits the NS3/4A serine protease of hepatitis C virus, blocking the processing of the viral polyprotein essential for replication.
Yes, Simeprevir is an approved drug. It has reached clinical phase 4. It is classified as a Small molecule.
References & Data Sources
- ChEMBL — European Bioinformatics Institute (EBI). CHEMBL501849. Open-access bioactivity database.
- PubChem — National Center for Biotechnology Information (NCBI). CID 24873435. Chemical information database.
Data aggregated from publicly available pharmacological databases. Last updated 2026-03-28.
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