compound 8 [PMID: 33655614]   Click here for help

GtoPdb Ligand ID: 11519

Compound class: Synthetic organic
Comment: Compound 8 is a SARS‐CoV‐2 Mpro inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 4
Rotatable bonds 21
Topological polar surface area 186.96
Molecular weight 621.33
XLogP 1.82
No. Lipinski's rules broken 2
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Canonical SMILES N#CN(N(C(=O)[C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC)Cc1ccccc1)C)CCC(=O)N
Isomeric SMILES N#CN(N(C(=O)[C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC)Cc1ccccc1)C)CCC(=O)N
InChI InChI=1S/C32H43N7O6/c1-6-24(36-31(44)45-20-23-15-11-8-12-16-23)28(41)37-27(32(2,3)4)29(42)35-25(19-22-13-9-7-10-14-22)30(43)38(5)39(21-33)18-17-26(34)40/h7-16,24-25,27H,6,17-20H2,1-5H3,(H2,34,40)(H,35,42)(H,36,44)(H,37,41)/t24-,25-,27+/m0/s1
Selectivity at other protein targets
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CoV 3C-like (main) protease SARS-CoV-2 Inhibitor Inhibition 7.6 pKi - 1
pKi 7.6 (Ki 2.4x10-8 M) [1]