Name: Ensitrelvir fumarate
Rating: 5 (10 reviews)

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HIT ID:HIT214323727
Cas No:2757470-18-9
常用名:Ensitrelvir fumarate
别名:S-217622 fumarate
IUPAC:(2E)-but-2-enedioic acid; 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-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione
IUPAC:(2E)-but-2-enedioic acid; 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-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione
InChI key:FBOCUALVLIWPNQ-WLHGVMLRSA-N

分子式:C26H21ClF3N9O6
分子量:647.96
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:OC(=O)\C=C\C(O)=O.Cn1cnc(Cn2c(=O)[nH]c(=Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1 |w:19.18|
SMILES:OC(=O)\C=C\C(O)=O.Cn1cnc(Cn2c(=O)[nH]c(=Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1 |w:19.18|

Ensitrelvir (S-217622) fumarate is a novel orally active inhibitor, targeting the SARS-CoV-2 3CL protease (IC50 = 13 nM). It demonstrates non-covalent and non-peptidic characteristics. This compound represents a pioneering advancement in the development of effective antiviral agents against the SARS-CoV-2 virus.

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