| Synonyms |
S-217622 fumarate; Xocova fumarate; (6E)-6-[(6-chloro-2-methyl-2H-indazol-5-yl)imino]dihydro-3-[(1-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4(1H,3H)-dione (2E)-2-butenedioate |
| IUPAC Name |
(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 Weight |
647.95 |
| Molecular Formula |
C26H21ClF3N9O6 |
| Canonical 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 |
| 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 |
| Purity |
≥95% |
| Solubility |
Soluble in DMF, DMSO, Ethanol |
| Appearance |
White to Off-white Solid |
| Storage |
Store at 2-8°C, sealed storage, away from moisture |
| In Vitro |
In a cytopathic effect (cpe)-inhibition assay of SARS-CoV-2 infected VeroE6/TMPRSS2 cells, Ensitrelvir fumarate shows the 50 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. |
| In Vivo |
Ensitrelvir fumarate dose-dependently inhibits intrapulmonary replication of SARS-CoV-2 in mice. |
| Target |
SARS-CoV; Virus Protease |
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