MI-21   Click here for help

GtoPdb Ligand ID: 12822

Synonyms: MI21
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 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 95.58
Molecular weight 443.51
XLogP 0.83
No. Lipinski's rules broken 0
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Canonical SMILES C1=CC(=CC(=C1)CCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)F
Isomeric SMILES FC1=CC(CCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)=CC=C1
InChI InChI=1S/C24H30FN3O4/c25-18-5-1-3-15(11-18)7-8-21(30)28-13-17-4-2-6-20(17)22(28)24(32)27-19(14-29)12-16-9-10-26-23(16)31/h1,3,5,11,14,16-17,19-20,22H,2,4,6-10,12-13H2,(H,26,31)(H,27,32)/t16-,17-,19-,20-,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 8.1 pIC50 - 1
pIC50 8.1 (IC50 7.6x10-9 M) [1]