Ensitrelvir

Category	SARS-CoV
CAS	2647530-73-0
Description	Ensitrelvir (S-217622) is the first orally active non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor (IC50=13 nM).

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Product Information

Synonyms	Ensitrelvir\|2647530-73-0\|UNII-PX665RAA3H\|PX665RAA3H\|S-217622\|6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione\|7YY\|Ensitrelvir [INN]\|Ensitrelvir (S-217622)\|GTPL11871\|BDBM513874\|GLXC-25352\|EX-A5760\|AT32299\|HY-143216\|CS-0374996\|S217622\|bioRxiv20220126.477782, S-217622\|(6E)-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\|1,3,5-Triazine-2,4(1H,3H)-dione, 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)-, (6E)-
Molecular Weight	531.88
Molecular Formula	C22H17ClF3N9O2
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
Purity	0.9874
Solubility	In Vitro: DMSO : 160 mg/mL(300.82 mM;Need ultrasonic) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: ≥ 5 mg/mL (9.40 mM); Clear solution 2.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 5 mg/mL (9.40 mM); Clear solution
Appearance	White to light yellow (Solid)
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	919
Exact Mass	531.1145830
In Vitro	In a cytopathic effect (cpe)-inhibition assay of SARS-CoV-2 infected VeroE6/TMPRSS2 cells, Ensitrelvir 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.
In Vivo	Ensitrelvir dose-dependently inhibits intrapulmonary replication of SARS-CoV-2 in mice.
Target	SARS-CoV; Virus Protease
XLogP3-AA	2.5