MAT-POS-b3e365b9-1   Click here for help

GtoPdb Ligand ID: 12226

PDB Ligand
Compound class: Synthetic organic
Comment: MAT-POS-b3e365b9-1 is one of the non-covalent SARS-CoV-2 main protease (Mpro) inhibitors [1], that were identified (using A high-throughput computational approach) and based upon an isoquinoline chemical scaffold that was discovered via the COVID Moonshot Consortium.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 51.22
Molecular weight 338.79
XLogP 3.29
No. Lipinski's rules broken 0
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Canonical SMILES O=C([C@@H]1CCOc2c1cc(Cl)cc2)Nc1cncc2c1cccc2
Isomeric SMILES C1COc2c([C@@H]1C(=O)Nc1cncc3ccccc13)cc(cc2)Cl
InChI InChI=1S/C19H15ClN2O2/c20-13-5-6-18-16(9-13)15(7-8-24-18)19(23)22-17-11-21-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,22,23)/t15-/m1/s1
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Molecular structure representations generated using Open Babel