compound 10l [PMID: 24556381]   Click here for help

GtoPdb Ligand ID: 8603

Compound class: Synthetic organic
Comment: Compound 10l is reported to inhibit neutrophil elastase and carboxyl ester lipase (aka cholesterol esterase) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 71.82
Molecular weight 365.12
XLogP 6.06
No. Lipinski's rules broken 1
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Canonical SMILES [O-][N+](=O)c1ccc2c(c1)c(cc(n2)c1c[nH]c2c1cccc2)c1ccccc1
Isomeric SMILES [O-][N+](=O)c1ccc2c(c1)c(cc(n2)c1c[nH]c2c1cccc2)c1ccccc1
InChI InChI=1S/C23H15N3O2/c27-26(28)16-10-11-22-19(12-16)18(15-6-2-1-3-7-15)13-23(25-22)20-14-24-21-9-5-4-8-17(20)21/h1-14,24H
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
elastase, neutrophil expressed Hs Inhibitor Inhibition 6.2 pIC50 - 1
pIC50 6.2 (IC50 6.3x10-7 M) [1]
carboxyl ester lipase Pig Inhibitor Inhibition 5.7 pIC50 - 1
pIC50 5.7 (IC50 1.98x10-6 M) [1]