PF-07817883   Click here for help

GtoPdb Ligand ID: 12897

Synonyms: Example 95 [US20220257563] | N-(Methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-4-(trifluoromethyl)-L-prolinamide | PF07817883
Compound class: Synthetic organic
Comment: PF-07817883 is an oral SARS-CoV-2 3CL (main) protease (Mpro) inhibitor. The compound and its use are claimed in patent US20220257563A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 140.63
Molecular weight 489.49
XLogP 1.15
No. Lipinski's rules broken 0
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Canonical SMILES CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(F)(F)F)NC(=O)OC
Isomeric SMILES COC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(F)(F)F)C(C)(C)C
InChI InChI=1S/C21H30F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h11-15H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1
Selectivity at other protein targets
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
CoV 3C-like (main) protease SARS-CoV-2 Inhibitor Inhibition 8.5 pKi - 1
pKi 8.5 (Ki 3x10-9 M) [1]