ML351   Click here for help

GtoPdb Ligand ID: 10263

Synonyms: ML-351
Compound class: Synthetic organic
Comment: ML351 is a potent and selective inhibitor of human 15-lipoxygenase-1 [1]. It was used as a probe to demonstrate proof-of-concept of the therapeutic potential of selective inhibition of 15-LOX-1 in stroke models.
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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 2
Topological polar surface area 61.85
Molecular weight 249.09
XLogP 3.26
No. Lipinski's rules broken 0
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Canonical SMILES CNc1oc(nc1C#N)c1cccc2c1cccc2
Isomeric SMILES CNc1oc(nc1C#N)c1cccc2c1cccc2
InChI InChI=1S/C15H11N3O/c1-17-15-13(9-16)18-14(19-15)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,17H,1H3
Bioactivity Comments
ML351 is >250-fold selective for human 15-LOX-1 compared to the 5-LOX, platelet 12-LOX, 15-LOX-2 and COX-2 enzymes [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
15-LOX-1 Hs Inhibitor Inhibition 6.7 pIC50 - 1
pIC50 6.7 (IC50 2x10-7 M) [1]