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Chemical structure of Ensitrelvir fumarate

GC64368

Ensitrelvir fumarate

Also known as (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

Ensitrelvir (S-217622) fumarate is the first orally active non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor (IC50=13 nM)

ChemicalCAS2757470-18-9MW647.95FormulaC26H21ClF3N9O6
CAS number
2757470-18-9
Molecular weight
647.95
Formula
C26H21ClF3N9O6
InChIKey
FBOCUALVLIWPNQ-WLHGVMLRSA-N
Catalogue number
GC64368
Brand
GLPBIO
Computed properties PubChem CID 162623410 · TPSA 188 Ų · H-bond donors 3 · H-bond acceptors 12
TPSA
188 Ų
H-bond donors
3
H-bond acceptors
12
Rotatable bonds
8
Heavy atoms
45

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(=C/C(=O)O)\C(=O)O

Computed descriptors from PubChem (CID 162623410), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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