MI-23   Click here for help

GtoPdb Ligand ID: 11432

Synonyms: compound 18i [PMID: 33602867]
PDB Ligand
Compound class: Synthetic organic
Comment: MI-23 is the most potent of the SARS-CoV-2 Mpro (3CL-pro) inhibitors reported in [1]. MI-09 and MI-30 from the same study exhibited in vivo antiviral activity, and reduced both lung viral loads and lung lesions in infected mice.
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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 461.21
XLogP 2.08
No. Lipinski's rules broken 0
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Canonical SMILES O=C[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CCc1cc(F)cc(c1)F)C[C@@H]1CCNC1=O
Isomeric SMILES O=C[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CCc1cc(F)cc(c1)F)C[C@@H]1CCNC1=O
InChI InChI=1S/C24H29F2N3O4/c25-17-8-14(9-18(26)11-17)4-5-21(31)29-12-16-2-1-3-20(16)22(29)24(33)28-19(13-30)10-15-6-7-27-23(15)32/h8-9,11,13,15-16,19-20,22H,1-7,10,12H2,(H,27,32)(H,28,33)/t15-,16-,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]
Description: Inhibition of recombinant enzyme in vitro