Ensitrelvir - CAS# 2647530-73-0

Ensitrelvir, CAS No. 2647530-73-0 , also known as S-217622, is an antiviral drug developed by Shionogi in partnership with Hokkaido University, which acts as an orally active 3C-like protease inhibitor for the treatment of COVID-19 infection. It is taken by mouth, and has been successfully tested against the recently emerged Omicron variant. It is the first orally active non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor (IC50=13 nM). It became the first Japanese domestic pill to treat COVID-19, third to be regulatorally approved in Japan; in February 2022. Ensitrelvir (S-217622) is the first orally active non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor (IC50=13 nM)

Product information

CAS Number: 2647530-73-0

Molecular Weight: 531.88

Formula: C22H17ClF3N9O2

Chemical Name: (E)-6-((6-chloro-2-methyl-2H-indazol-5-yl)imino)-3-((1-methyl-1H-1,2,4-triazol-3-yl)methyl)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazinane-2,4-dione

Smiles: CN1C=NC(CN2C(=O)N/C(=N\C3=CC4=CN(C)N=C4C=C3Cl)/N(CC3=CC(F)=C(F)C=C3F)C2=O)=N1

InChiKey: QMPBBNUOBOFBFS-UHFFFAOYSA-N

InChi: InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)

Technical Data

Appearance: Solid Power

Purity: ≥98% (or refer to the Certificate of Analysis)

Solubility: To be determined

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical or refer to Certificate of Analysis

Storage Condition: Dry, dark and -20 ^oC for 1 year or refer to the Certificate of Analysis.

Shelf Life: ≥12 months if stored properly.

Stock Solution Storage: 0 - 4 ^oC for 1 month or refer to the Certificate of Analysis.

Drug Formulation: To be determined

HS Tariff Code: 382200

References:

1. Patnin S, Makarasen A, Vijitphan P, Baicharoen A, Chaivisuthangkura A, Kuno M, Techasakul S. Computational Screening of Phenylamino-Phenoxy-Quinoline Derivatives against the Main Protease of SARS-CoV-2 Using Molecular Docking and the ONIOM Method. Molecules. 2022 Mar 9;27(6):1793. doi: 10.3390/molecules27061793. PMID: 35335157; PMCID: PMC8955101.
2. McKimm-Breschkin JL, Hay AJ, Cao B, Cox RJ, Dunning J, Moen AC, Olson D, Pizzorno A, Hayden FG. COVID-19, Influenza and RSV: Surveillance-informed prevention and treatment - Meeting report from an isirv-WHO virtual conference. Antiviral Res. 2022 Jan;197:105227. doi: 10.1016/j.antiviral.2021.105227. Epub 2021 Dec 18. PMID: 34933044; PMCID: PMC8684224.

Products are for research use only. Not for human use.