Jun10541R   Click here for help

GtoPdb Ligand ID: 12864

Compound class: Synthetic organic
Comment: Jun10541R is a covalent inhibitor of SARS-CoV-2 3CL (main) protease (Mpro) [1]. It inhibits SARS-CoV-2 replication in a Calu-3 (lung epithelial) cell assay (IC50 2.92 μM).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 85.56
Molecular weight 474.55
XLogP 2.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C[C@@H](C1=CC=CC=C1)NC(=O)[C@H](C2=CC=CN=C2)N(C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)CC#N
Isomeric SMILES C1(=CC=C(C=C1)N(C(CC#N)=O)[C@H](C(N[C@@H](C)C2=CC=CC=C2)=O)C=3C=NC=CC3)C4=CC=CC=C4
InChI InChI=1S/C30H26N4O2/c1-22(23-9-4-2-5-10-23)33-30(36)29(26-13-8-20-32-21-26)34(28(35)18-19-31)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-17,20-22,29H,18H2,1H3,(H,33,36)/t22-,29-/m0/s1
InChI Key SQGCCBUMOFAKRU-ZTOMLWHTSA-N
Selectivity at other protein targets
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CoV 3C-like (main) protease SARS-CoV-2 Inhibitor Inhibition 6.5 pKi - 1
pKi 6.5 (Ki 3.453x10-7 M) [1]