MI-14   Click here for help

GtoPdb Ligand ID: 12825

Synonyms: MI14
Compound class: Synthetic organic
Comment: One of a series of covalent SARS-CoV-2 3CL protease (Mpro) inhibitors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 104.81
Molecular weight 496.38
XLogP 1.92
No. Lipinski's rules broken 0
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Canonical SMILES CC1(C)[C@H]2CN(C(=O)COC3=CC=C(C=C3Cl)Cl)[C@@H]([C@H]21)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O
Isomeric SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O)C(=O)COC4=C(Cl)C=C(Cl)C=C4
InChI InChI=1S/C23H27Cl2N3O5/c1-23(2)15-9-28(18(30)11-33-17-4-3-13(24)8-16(17)25)20(19(15)23)22(32)27-14(10-29)7-12-5-6-26-21(12)31/h3-4,8,10,12,14-15,19-20H,5-7,9,11H2,1-2H3,(H,26,31)(H,27,32)/t12-,14-,15-,19-,20-/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 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.3x10-8 M) [1]