MI-09   Click here for help

GtoPdb Ligand ID: 11440

Synonyms: compound 11i [PMID: 33602867]
Compound class: Synthetic organic
Comment: MI-09 is a SARS-CoV-2 Mpro (3CL-pro) inhibitor that was reported in the same study as MI-23 [1]. MI-09 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 12
Topological polar surface area 114.04
Molecular weight 511.19
XLogP 2.81
No. Lipinski's rules broken 0
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Canonical SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)COc1ccc(cc1)OC(F)(F)F
Isomeric SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)COc1ccc(cc1)OC(F)(F)F
InChI InChI=1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20-/m0/s1
1. Qiao J, Li YS, Zeng R, Liu FL, Luo RH, Huang C, Wang YF, Zhang J, Quan B, Shen C et al.. (2021)
SARS-CoV-2 Mpro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371 (6536): 1374-1378. [PMID:33602867]