MI-06   Click here for help

GtoPdb Ligand ID: 12828

Synonyms: MI06
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 10
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 123.27
Molecular weight 487.55
XLogP 0.98
No. Lipinski's rules broken 0
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Canonical SMILES CC1(C)[C@H]2CN(C(=O)COC3=CC=C(C(=C3)OC)OC)[C@@H]([C@H]21)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O
Isomeric SMILES COC1=CC=C(OCC(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)C3(C)C)C=C1OC
InChI InChI=1S/C25H33N3O7/c1-25(2)17-11-28(20(30)13-35-16-5-6-18(33-3)19(10-16)34-4)22(21(17)25)24(32)27-15(12-29)9-14-7-8-26-23(14)31/h5-6,10,12,14-15,17,21-22H,7-9,11,13H2,1-4H3,(H,26,31)(H,27,32)/t14-,15-,17-,21-,22-/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 7.8 pIC50 - 1
pIC50 7.8 (IC50 1.45x10-8 M) [1]