example 10 [WO2022129953]   Click here for help

GtoPdb Ligand ID: 12042

Compound class: Synthetic organic
Comment: This compound is one of the most potent SARS-CoV-2 Mpro inhibitors in Heptares' patent WO2022129953 [1]. We suspect that their clinical lead SH-879 might be claimed in this patent, but its chemical structure has not been disclosed (June 2022).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 15
Topological polar surface area 133.47
Molecular weight 564.19
XLogP 3.86
No. Lipinski's rules broken 1
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Canonical SMILES O=C(N[C@H](C(=O)NC(C(=O)C(=O)NC1CC1)C[C@@H]1CCNC1=O)CC(C)(C)C)/C=C/c1ccc(cc1Cl)Cl
Isomeric SMILES CC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChI InChI=1S/C27H34Cl2N4O5/c1-27(2,3)14-21(32-22(34)9-5-15-4-6-17(28)13-19(15)29)25(37)33-20(12-16-10-11-30-24(16)36)23(35)26(38)31-18-7-8-18/h4-6,9,13,16,18,20-21H,7-8,10-12,14H2,1-3H3,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b9-5+/t16-,20?,21-/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 8.2 pKi - 1
pKi 8.2 (Ki 6.3x10-9 M) [1]