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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.
| Quality Level | 100 |
| assay | ≥98% (HPLC) |
| form | powder |
| color | white to beige |
| solubility | DMSO: 2 mg/mL, clear (Warmed) |
| storage temp. | -10 to -25°C |
| 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 |
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