SMILES string
[S](=O)(=O)(NC(=O)[C@]32NC(=O)[C@H]4[C@@H](C[C@@H](C4)Oc5c6c(nc(c5)c7[s]cc(n7)C(C)C)c(c(cc6)OC)C)C(=O)N(CCCC\C=C/[C@@H]3C2)C)C1CC1
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,41,4
InChI key
JTZZSQYMACOLNN-VDWJNHBNSA-N
assay
≥98% (HPLC)
form
powder
color
white to beige
solubility
DMSO: 2 mg/mL, clear (Warmed)
storage temp.
-10 to -25°C
Quality Level
Biochem/physiol Actions
Orally active, potent and selective hepatitis C virus (HCV) NS3 protease inhibitor.
Simeprevir (TMC435; TMC435350) is an orally active, potent and selective hepatitis C virus (HCV) NS3/4A serine protease inhibitor (Ki = 0.5/0.4 nM using genotype 1a (H77)/1b (con1b) protease domain) that effectively blocks HCV replication (EC50/EC90 = 8/24 nM post 72h treatment using Huh7-Luc HCV genotype 1b replicon reporter cell line), while exhibiting no inhibitory potency against a panel of non-HCV DNA and RNA viruses even at concentrations >10 µM.
Simeprevir (TMC435; TMC435350) is an orally active, potent and selective hepatitis C virus (HCV) NS3/4A serine protease inhibitor (Ki = 0.5/0.4 nM using genotype 1a (H77)/1b (con1b) protease domain) that effectively blocks HCV replication (EC50/EC90 = 8/24 nM post 72h treatment using Huh7-Luc HCV genotype 1b replicon reporter cell line), while exhibiting no inhibitory potency against a panel of non-HCV DNA and RNA viruses even at concentrations >10 µM.
signalword
Warning
hcodes
Hazard Classifications
Aquatic Chronic 4 - Eye Irrit. 2 - Repr. 2
存储类别
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
法规信息
新产品
此项目有
Åsa Rosenquist et al.
Journal of medicinal chemistry, 57(5), 1673-1693 (2014-01-23)
Hepatitis C virus is a blood-borne infection and the leading cause of chronic liver disease (including cirrhosis and cancer) and liver transplantation. Since the identification of HCV in 1989, there has been an extensive effort to identify and improve treatment
Pierre Raboisson et al.
Bioorganic & medicinal chemistry letters, 18(17), 4853-4858 (2008-08-06)
SAR analysis performed with a limited set of cyclopentane-containing macrocycles led to the identification of N-[17-[2-(4-isopropylthiazole-2-yl)-7-methoxy-8-methylquinolin-4-yloxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo [13.3.0.0(4,6)]octadec-7-ene-4-carbonyl](cyclopropyl)sulfonamide (TMC435350, 32c) as a potent inhibitor of HCV NS3/4A protease (K(i)=0.36nM) and viral replication (replicon EC(50)=7.8nM). TMC435350 also displayed low in vitro clearance
Tse-I Lin et al.
Antimicrobial agents and chemotherapy, 53(4), 1377-1385 (2009-01-28)
The hepatitis C virus (HCV) NS3/4A serine protease has been explored as a target for the inhibition of viral replication in preclinical models and in HCV-infected patients. TMC435350 is a highly specific and potent inhibitor of NS3/4A protease selected from
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