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Antiviral API
- Arenavirus
- Cytomegalovirus (CMV)
- Dengue virus
- Endogenous Metabolite
- Enterovirus (EV)
- Epstein-Barr virus (EBV)
- Filovirus
- Flavivirus
- HCV Protease
- Hepatitis B Virus (HBV)
- Hepatitis C Virus (HCV)
- Herpes simplex Virus (HSV)
- HIF/HIF Prolyl-Hydroxylase
- HIV Integrase
- HIV Protease
- Human immunodeficiency Virus (HIV)
- Human papillomavirus (HPV)
- Influenza Virus
- Nipah virus
- Orthopoxvirus
- Others
- Rabies virus (RABV)
- Respiratory syncytial Virus (RSV)
- Reverse Transcriptases (RTs)
- SARS-CoV
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- Vesicular stomatitis virus (VSV)
- Virus Protease
- West Nile virus
- Antiviral intermediates
Simeprevir sodium salt
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| Category | HCV Protease |
| CAS | 1241946-89-3 |
| Description | Simeprevir is an orally bioavailable inhibitor of the hepatitis C virus (HCV) NS3/4A protease. It has been approved in combination with peginterferon-alfa and ribavirin for the treatment of HCV and HBV infections. |
Product Information
| Synonyms | TMC 435 sodium salt; TMC 435 sodium |
| IUPAC Name | sodium;cyclopropylsulfonyl-[(1R,4R,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carbonyl]azanide |
| Molecular Weight | 749.94 |
| Molecular Formula | C38H47N5O7S2·xNa |
| Canonical SMILES | CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)[N-]S(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC.[Na+] |
| InChI | InChI=1S/C38H47N5O7S2.Na/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,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23?,24-,27-,28-,38-;/m1./s1 |
| InChIKey | LLXQGDWGCCKOQP-OBABASCOSA-M |
| Purity | ≥98% |
| Solubility | DMF: 30 mg/ml, DMSO: 30 mg/ml, DMSO:PBS (pH 7.2) (1:2): 0.33 mg/ml, Ethanol: slightly soluble |
| Appearance | Crystalline Solid |
| Application | Antiviral Agents |
| Storage | Store at -20°C |
| Complexity | 1490 |
| Exact Mass | 771.27363545 |
| In Vitro | Simeprevir (TMC435) inhibits HCV in a dose-dependent manner in Huh7-Luc cells, with EC50 and EC90 values of 8 nM and 24 nM, respectively. Simeprevir (TMC435) inhibits NS3/4A proteases from HCV genotypes 1 to 6 with IC50s of 1/0.9/7/30/1.5/2.2/1.6 nM for 1a/1b/2b/3a/4/5/6, respectively. Simeprevir inhibits SARS-CoV-2 in Vero E6 cells with an IC50 of 9.6±2.3 μM and 5.5±0.2 μM for Mpro and RdRp, respectively. |
| In Vivo | Simeprevir (TMC435) has moderate terminal elimination half-life (t1/2=1.5 h and 4.1 h for rat (3 mg/kg, p.o.), monkey (3 mg/kg, p.o.)). Simeprevir (TMC435350) exhibits a medium-slow rate of absorption, well distribution with the high concentration observed in the liver, and a low clearance. |
| PSA | 184.97000 |
| Target | HCV; HCV Protease; SARS-CoV; DNA/RNA Synthesis |
