MI-30   Click here for help

GtoPdb Ligand ID: 11441

Synonyms: compound 18p [PMID:33602867]
Compound class: Synthetic organic
Comment: MI-30 is one of the SARS-CoV-2 Mpro (3CL-pro) inhibitors reported in [1]. The most potent inhibitor of Mpro activity was MI-23, but MI-09 and MI-30 were taken into in vivo studies that revealed that they had 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 104.81
Molecular weight 495.13
XLogP 2.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(cc1Cl)Cl)C[C@@H]1CCNC1=O
Isomeric SMILES O=C[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(cc1Cl)Cl)C[C@@H]1CCNC1=O
InChI InChI=1S/C23H27Cl2N3O5/c24-15-4-5-19(18(25)9-15)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-16(11-29)8-13-6-7-26-22(13)31/h4-5,9,11,13-14,16-17,21H,1-3,6-8,10,12H2,(H,26,31)(H,27,32)/t13-,14-,16-,17-,21-/m0/s1
InChI Key HKJKOHDJUKCNRG-ZEAPZOAHSA-N
References
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, [Epub ahead of print]. [PMID:33602867]