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Simeprevir

Catalog No. T4686   CAS 923604-59-5
Synonyms: TMC435, TMC-435350, Olysio

Simeprevir (TMC435) is a potent HCV NS3/4A protease inhibitor, and inhibits HCV replication with EC50 of 8 nM.

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Simeprevir Chemical Structure
Simeprevir, CAS 923604-59-5
Pack Size Availability Price/USD Quantity
2 mg In stock $ 30.00
5 mg In stock $ 46.00
10 mg In stock $ 61.00
25 mg In stock $ 85.00
50 mg In stock $ 126.00
100 mg In stock $ 198.00
1 mL * 10 mM (in DMSO) In stock $ 68.00
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Purity: 99.77%
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Biological Description
Chemical Properties
Storage & Solubility Information
Description Simeprevir (TMC435) is a potent HCV NS3/4A protease inhibitor, and inhibits HCV replication with EC50 of 8 nM.
Targets&IC50 HCV:8 nM (EC50)
In vitro In Huh7-Luc cells, antiviral activity of simeprevir (TMC435350) is dose dependent, and the EC50 and EC90 values determined for TMC435350 are 8 nM and 24 nM, respectively. Inhibition of TMC435350 on NS3/4A protease is time dependent, and the overall Kis are estimated to be 0.5 nM for genotype 1a and 0.4 nM for genotype 1b, respectively. TMC435350 is a potent inhibitor of HCV NS3/4A protease (Ki=0.36 nM) and viral replication (replicon EC50=7.8 nM).
In vivo In rats, TMC435350 (40 mg/kg, p.o.) is extensively distributed to the liver and intestinal tract (tissue/plasma area under the concentration-time curve ratios of >35), and the absolute bioavailability is 44%.
Kinase Assay In vitro inhibition of NS3/4A activity is determined using a fluorescence resonance energy transfer cleavage assay with the RetS1 peptide substrate, derived from the genotype 1a NS4A-4B junction, and bacterially expressed full-length NS3 protease domain, supplemented with an NS4A peptide. Briefly, NS3/4A is preincubated in the presence of TMC435350 for 10 min, and then the RetS1 substrate is added and fluorescence is continuously measured for 20 min (excitation, 355 nm; emission, 500 nm). Cleavage of the substrate is expressed as a percentage of the cleavage seen with the vehicle control.
Cell Research Huh7-Luc cells are seeded at a density of 2,500 cells/well in a 384-well plate in Dulbecco's modified Eagle's medium plus 10% fetal calf serum and incubated with a range of concentrations of serially diluted simeprevir, in a final DMSO concentration of 0.5% in the absence of G418. After 72 h of incubation, Steady Lite reagent is added in a 1:1 ratio to the medium, and luciferase signal is measured using a ViewLux reader.
Animal Research Twenty-four male specific-pathogen-free Sprague-Dawley rats, weighing between 200 and 300 g at the time of dosing, are divided into eight groups of three rats each. Seven groups are dosed orally (p.o.) by gastric intubation of a vitamin E acetate-d-α-tocopheryl polyethylene glycol 1000 succinate-polyethylene glycol 400 solution of Simeprevir (TMC435350) at 2 mL/kg body weight to provide a dose of 40 mg/kg. One group is dosed intravenously (i.v.) by slow bolus injection in a tail vein of a 20% 2-hydroxypropyl-β-cyclodextrin formulation of TMC435350 (containing TMC435350, 100 mg/mL 2-hydroxypropyl-β-cyclodextrin, 0.1 N NaOH to pH 8.0±0.1, and mannitol-and pyrogen-free water) at 2 mL/kg body weight to provide a dose of 4 mg/kg. Water and food are available ad libitum during the study.
Synonyms TMC435, TMC-435350, Olysio
Molecular Weight 749.94
Formula C38H47N5O7S2
CAS No. 923604-59-5

Storage

Powder: -20°C for 3 years | In solvent: -80°C for 1 year

Solubility Information

DMSO: 55 mg/mL (73.34 mM)

H2O: Insoluble

TargetMolReferences and Literature

1. 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. 2. 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. 3. Zhang X, et al. Discovery and evolution of aloperine derivatives as a new family of HCV inhibitors with novel mechanism. Eur J Med Chem. 2018 Jan 1;143:1053-1065.

Related compound libraries

This product is contained In the following compound libraries:
FDA-Approved & Pharmacopeia Drug Library Anti-Aging Compound Library Clinical Compound Library Approved Drug Library Bioactive Compounds Library Max Inhibitor Library Drug-induced Liver Injury (DILI) Compound Library Macrocyclic Compound Library NO PAINS Compound Library Drug Repurposing Compound Library

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Keywords

Simeprevir 923604-59-5 Microbiology/Virology Proteases/Proteasome HCV Protease SARS-CoV TMC435 Virus replication TMC 435 Hepatitis C virus TMC435350 immune responses inhibit HCV Remdesivir Huh7-Luc Inhibitor TMC 435350 RNA-dependent RNA polymerase SARS coronavirus TMC-435350 DNA/RNA Synthesis RdRp Olysio TMC-435 inhibitor

 

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