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Technical Data
| Formula | C38H47N5O7S2 |
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| Molecular Weight | 749.94 | CAS No. | 923604-59-5 | |
| Solubility (25°C)* | In vitro | DMSO | 100 mg/mL (133.34 mM) | |
| Ethanol | 4 mg/mL (5.33 mM) | |||
| Water | Insoluble | |||
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* <1 mg/ml means slightly soluble or insoluble. * Please note that Selleck tests the solubility of all compounds in-house, and the actual solubility may differ slightly from published values. This is normal and is due to slight batch-to-batch variations. * Room temperature shipping (Stability testing shows this product can be shipped without any cooling measures.) |
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Preparing Stock Solutions
Biological Activity
| Description | Simeprevir is a competitive, reversible, macrocyclic, noncovalent hepatitis C virus (HCV) NS3/4A protease inhibitor that acts directly against the hepatitis C virus. It has a medium inhibitory concentration (IC50) <13 nM for all HCV NS3/4A enzymes(genotypes 1a, 1b, 2, 4, 5, and 6), but has an IC50 value of 37 nM for genotype 3. | |
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| Targets |
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| In vitro | Simeprevir exhibits potent inhibition on NS3/4A protease of genotypes 1a, 1b, 2, 4, 5, and 6, with a medium inhibitory concentration (IC50) <13 nM for all HCV NS3/4A enzymes tested. However, the IC50 for genotype 3 is 37 nM. In vitro, simeprevir is also an inhibitor of bilirubin transporters OATP1B1 and MRP2. It is a more potent inhibitor of OATP1B1 (IC50=720 nM), which is primarily responsible for transporting unconjugated bilirubin, than MRP2 (IC50 around 10,000 nM), primarily a conjugated bilirubin transporter[1]. | |
| In vivo | In vivo, simeprevir has a relatively long absorption phase, reaching maximum concentration (Cmax) after 4-6 hours. It is extensively (99.9%) bound to plasma proteins, mainly to albumin. The absolute bioavailability is 44% after a single oral administration. In rats, The liver to blood ratio is 29:1, which means good distribution to the liver. For humans, in preclinical studies, the liver to plasma concentration ratio is really high (ratio of 39). The highest tissue/plasma AUC ratios are observed in the small intestine (ratio of 128). While tissue simeprevir concentrations reaches peak values within 4 hours postdosing, simeprevir concentrations in liver remains above the EC99 for up to 31 hours postdosing, and plasma concentrations are higher than the EC99 at 8 hours and around the EC50 at 24 hours postdosing. The AUC24h of simeprevir is increased by 61%-69% when administered with food. Simeprevir should therefore be taken with food. Simeprevir is also a substrate and inhibitor of P-glycoprotein. Simeprevir is metabolized by CYP3A4 and eliminated by biliary excretion. It is also an inhibitor of gut cytochrome 3A4 but not hepatic CYP3A4[1]. |
Protocol (from reference)
Selleck's Simeprevir has been cited by 8 publications
| Going Viral: An Investigation into the Chameleonic Behaviour of Antiviral Compounds [ Chemistry, 2022, e202202798.] | PubMed: 36286339 |
| Hepatitis C virus drugs that inhibit SARS-CoV-2 papain-like protease synergize with remdesivir to suppress viral replication in cell culture [ Cell Rep, 2021, 35(7):109133] | PubMed: 33984267 |
| Development of a Cell-Based Luciferase Complementation Assay for Identification of SARS-CoV-2 3CLpro Inhibitors [ Viruses, 2021, 13(2)173] | PubMed: 33498923 |
| Characterization of fluorescent probe substrates to develop an efficient high-throughput assay for neonatal hepatic CYP3A7 inhibition screening [ Sci Rep, 2021, 11(1):19443] | PubMed: 34593846 |
| Fluoxazolevir inhibits hepatitis C virus infection in humanized chimeric mice by blocking viral membrane fusion [ Nat Microbiol, 2020, 10.1038/s41564-020-0781-2] | PubMed: 32868923 |
| Sofosbuvir Activates EGFR-Dependent Pathways in Hepatoma Cells with Implications for Liver-Related Pathological Processes. [ Cells, 2020, 17;9(4) pii: E1003] | PubMed: 32316635 |
| Sofosbuvir Activates EGFR-Dependent Pathways in Hepatoma Cells with Implications for Liver-Related Pathological Processes [ Cells, 2020, 9(4)E1003] | PubMed: 32316635 |
| Hepatitis C Virus Drugs Simeprevir And Grazoprevir Synergize with Remdesivir to Suppress SARS-CoV2 Replication [ BioRxiv, 2020, 10.1101/2020.12.13.422511] | PubMed: none |
RETURN POLICY
Selleck Chemical’s Unconditional Return Policy ensures a smooth online shopping experience for our customers. If you are in any way unsatisfied with your purchase, you may return any item(s) within 7 days of receiving it. In the event of product quality issues, either protocol related or product related problems, you may return any item(s) within 365 days from the original purchase date. Please follow the instructions below when returning products.
SHIPPING AND STORAGE
Selleck products are transported at room temperature. If you receive the product at room temperature, please rest assured, the Selleck Quality Inspection Department has conducted experiments to verify that the normal temperature placement of one month will not affect the biological activity of powder products. After collecting, please store the product according to the requirements described in the datasheet. Most Selleck products are stable under the recommended conditions.
NOT FOR HUMAN, VETERINARY DIAGNOSTIC OR THERAPEUTIC USE.