For research use only. Not for therapeutic Use.
Ensitrelvir (S-217622) fumarate is the first orally active non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor (IC50=13 nM)[1][2].
In a cytopathic effect (cpe)-inhibition assay of SARS-CoV-2 infected VeroE6/TMPRSS2 cells, Ensitrelvir fumarate shows the EC50 values are approximately 0.4 μM for both wild-type virus and Alpha, Beta, Gamma and Delta variants. EC50 values for SARS-CoV and MERS-CoV were 0.21 and 1.4 μM respectively[1].
Ensitrelvir fumarate dose-dependently inhibits intrapulmonary replication of SARS-CoV-2 in mice[2].
| Catalog Number | I045199 |
| CAS Number | 2757470-18-9 |
| Synonyms | (E)-but-2-enedioic acid;6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione |
| Molecular Formula | C26H21ClF3N9O6 |
| Purity | ≥95% |
| InChI | InChI=1S/C22H17ClF3N9O2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-7,10H,8-9H2,1-2H3,(H,28,29,36);1-2H,(H,5,6)(H,7,8)/b;2-1+ |
| InChIKey | FBOCUALVLIWPNQ-WLHGVMLRSA-N |
| SMILES | CN1C=C2C=C(C(=CC2=N1)Cl)NC3=NC(=O)N(C(=O)N3CC4=CC(=C(C=C4F)F)F)CC5=NN(C=N5)C.C(=CC(=O)O)C(=O)O |
| Reference | [1]. McKimm-Breschkin JL, et al. COVID-19, Influenza and RSV: Surveillance-informed prevention and treatment – Meeting report from an isirv-WHO virtual conference. Antiviral Res. 2022;197:105227. [2]. Yuto Unoh, et al. Discovery of S-217622, a Non-Covalent Oral SARS-CoV-2 3CL Protease Inhibitor Clinical Candidate for Treating COVID-19. bioRxiv 2022.01.26.477782. |
