compound 13b [PMID: 32198291]

Ligand id: 10720

Name: compound 13b [PMID: 32198291]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 17
Topological polar surface area 167.86
Molecular weight 595.3
XLogP 2.99
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
Tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-butan-2-yl)ami-no)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate
Comments
Compound 13b is an inhibitor of SARS-CoV-2 main protease (Mpro) [3]. It is a derivative of the prevoiusly reported α-ketoamide inhibitor compound 11r [PMID: 32045235] [1]. Compound 13b has an enhanced plasma half-life compared to 11r, plus it exhibits substantial lung tropism and has shown suitability for inhalation-mediated administration.
Database Links
GtoPdb PubChem SID 405067314
RCSB PDB Ligand O6K
Search Google for chemical match using the InChIKey FRACPXUHUTXLCX-BELIEFIBSA-N
Search Google for chemicals with the same backbone FRACPXUHUTXLCX
Search UniChem for chemical match using the InChIKey FRACPXUHUTXLCX-BELIEFIBSA-N
Search UniChem for chemicals with the same backbone FRACPXUHUTXLCX