compound 34 [PMID: 20866075]   Click here for help

GtoPdb Ligand ID: 8751

Compound class: Synthetic organic
Comment: Compound 34 is a potent, reversible and selective inhibitor of 15-LOX-1 (ALOX15) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 99.75
Molecular weight 430.1
XLogP 6.64
No. Lipinski's rules broken 1
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Canonical SMILES COc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)c1cccc2c1cccc2
Isomeric SMILES COc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)c1cccc2c1cccc2
InChI InChI=1S/C24H18N2O4S/c1-28-19-13-11-18(12-14-19)23(27)29-15-4-5-16-31-24-26-25-22(30-24)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-14H,15-16H2,1H3
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
15-LOX-1 Primary target of this compound Hs Inhibitor Inhibition >8.0 pKi - 1
pKi >8.0 (Ki <1x10-8 M) [1]