example 4 [WO2017114509]   Click here for help

GtoPdb Ligand ID: 10749

Synonyms: compound 18p [PMID: 33872498]
Compound class: Synthetic organic
Comment: Example 4 is an inhibitor of SARS-CoV main protease (Mpro, 3CLpro) from patent (in Chinese) WO2017114509. It is the most potent from the set that was derived from structure-activity relationship-based design. In April 2021, this copmound was reported as an inhibitor of 3C proteases from enteroviruses and rhinoviruses and of the SARS-CoV-2 Mpro [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 4
Rotatable bonds 11
Topological polar surface area 120.16
Molecular weight 446.2
XLogP 2.34
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](NC(=O)c1cc2c([nH]1)cccc2)Cc1ccccc1
Isomeric SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)cccc2)Cc1ccccc1
InChI InChI=1S/C25H26N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h1-9,14-15,18-19,21,28H,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 18p [PMID: 33872498]
Database Links Click here for help
GtoPdb PubChem SID 405560190
PubChem CID 145343840
Search Google for chemical match using the InChIKey BRFDPJYHCJVJEP-ZJOUEHCJSA-N
Search Google for chemicals with the same backbone BRFDPJYHCJVJEP
UniChem Compound Search for chemical match using the InChIKey BRFDPJYHCJVJEP-ZJOUEHCJSA-N
UniChem Connectivity Search for chemical match using the InChIKey BRFDPJYHCJVJEP-ZJOUEHCJSA-N