compound 15l [PMID: 34242027]   Click here for help

GtoPdb Ligand ID: 11606

PDB Ligand
Compound class: Synthetic organic
Comment: This compound is a covalent inhibitor of SARS-CoV-2 3CL protease (Mpro) [1]. It is stable in human and mouse plasma, and is not toxic against experimental cell lines (Vero E6 and A549 cells).
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 10
Hydrogen bond donors 4
Rotatable bonds 16
Topological polar surface area 168.58
Molecular weight 633.32
XLogP 3.69
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(C)cc(nc1C)C)C[C@@H]1CCCNC1=O)CC(C)C
Isomeric SMILES COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(C)cc(nc1C)C)C[C@@H]1CCCNC1=O)CC(C)C
InChI InChI=1S/C34H43N5O7/c1-18(2)13-26(39-33(43)27-16-23-24(37-27)10-7-11-29(23)45-6)32(42)38-25(15-22-9-8-12-35-31(22)41)28(40)17-46-34(44)30-19(3)14-20(4)36-21(30)5/h7,10-11,14,16,18,22,25-26,37H,8-9,12-13,15,17H2,1-6H3,(H,35,41)(H,38,42)(H,39,43)/t22-,25-,26-/m0/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel