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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,3aR,6aS)-2-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide
Synonyms Click here for help
compound 18p [PMID:33602867]
Database Links Click here for help
GtoPdb PubChem SID 440816810
Search Google for chemical match using the InChIKey HKJKOHDJUKCNRG-ZEAPZOAHSA-N
Search Google for chemicals with the same backbone HKJKOHDJUKCNRG
Search UniChem for chemical match using the InChIKey HKJKOHDJUKCNRG-ZEAPZOAHSA-N
Search UniChem for chemicals with the same backbone HKJKOHDJUKCNRG