compound 19 [PMID: 35142215]   Click here for help

GtoPdb Ligand ID: 11903

Compound class: Synthetic organic
Comment: This compound was discovered as a noncovalent coronavirus Mpro inhibitor in a virtual screening campaign of >200 million fragments, followed by crystallographic screening and hit-to-lead optimisation [1]. Binding to the SARS-CoV-2 Mpro and inhibition of its protease activity were confirmed in in vitro assays.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 62.3
Molecular weight 377.09
XLogP 3.49
No. Lipinski's rules broken 0
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Canonical SMILES O=C1NC2(C(=O)N1c1cncc3c1cccc3)CC(C2)c1ccccc1Cl
Isomeric SMILES Clc1c(cccc1)C1CC2(C1)NC(=O)N(C2=O)c1c2ccccc2cnc1
InChI InChI=1S/C21H16ClN3O2/c22-17-8-4-3-6-15(17)14-9-21(10-14)19(26)25(20(27)24-21)18-12-23-11-13-5-1-2-7-16(13)18/h1-8,11-12,14H,9-10H2,(H,24,27)
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Compound class Synthetic organic
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CAS Registry No. 2757286-41-0 (source: SciFinder)
GtoPdb PubChem SID 461663458
PubChem CID 162679543
Search Google for chemical match using the InChIKey XQFMLNUPNCXPRN-UHFFFAOYSA-N
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UniChem Connectivity Search for chemical match using the InChIKey XQFMLNUPNCXPRN-UHFFFAOYSA-N