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Simeprevir (sodium)

CAT: 0804-HY-10241ASize: 1 EachDry Ice: NoHazardous: No
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Description
Simeprevir (TMC435; TMC435350) sodium is an oral, potent and highly specific hepatitis C virus (HCV) NS3/4A protease inhibitor with a Ki of 0.36 nM. Simeprevir sodium inhibits HCV replication with an EC50 of 7.8 nM. Simeprevir sodium also potently suppresses SARS-CoV-2 replication and synergizes with Remdesivir. Simeprevir sodium inhibits the main protease (Mpro) and the RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2, and also modulates host immune responses[1][4].
CAS Number
1241946-89-3
Product Name Alternative
TMC435 (sodium) ; TMC435350 (sodium)
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
DNA/RNA Synthesis; HCV; HCV Protease; SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection; Cell Cycle/DNA Damage; Metabolic Enzyme/Protease
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/simeprevir-sodium.html
Solubility
10 mM in DMSO
Smiles
O=S(NC([C@]12[C@@](/C=C\CCCCN(C([C@@]3([H])[C@](C[C@H](C3)OC4=CC(C5=NC(C(C)C)=CS5)=NC6=C4C=CC(OC)=C6C)([H])C(N2)=O)=O)C)([H])C1)=O)(C7CC7)=O.[Na].[x]
Molecular Formula
C38H47N5O7S2.xNa
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Raboisson P, et al. Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett. 2008 Sep 1;18 (17) :4853-8.|[2]Lin TI, et al. In vitro activity and preclinical profile of TMC435350, a potent hepatitis C virus protease inhibitor.Antimicrob Agents Chemother. 2009 Apr;53 (4) :1377-85. Epub 2009 Jan 26.|[3]Rajagopalan R, et al. Preclinical Characterization and Human Microdose Pharmacokinetics of ITMN-8187, a Nonmacrocyclic Inhibitor of the Hepatitis C Virus NS3 Protease. Antimicrob Agents Chemother. 2016 Dec 27;61 (1) . pii: e01569-16.|[4]Lo HS, et al. Simeprevir Potently Suppresses SARS-CoV-2 Replication and Synergizes with Remdesivir. ACS Cent Sci. 2021 May 26;7 (5) :792-802.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Launched

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