MLS000536924   Click here for help

GtoPdb Ligand ID: 10264

Compound class: Synthetic organic
Comment: MLS000536924 is an inhibitor of human 15-lipoxygenase-2 (15-LOX-2) that was identified using high throughput screening [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 55.49
Molecular weight 281.1
XLogP 4.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)CSc1ncn(n1)c1ccccc1
Isomeric SMILES Cc1ccc(cc1)CSc1ncn(n1)c1ccccc1
InChI InChI=1S/C16H15N3S/c1-13-7-9-14(10-8-13)11-20-16-17-12-19(18-16)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
InChI Key JAVBFNWBMPZICK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(4-methylphenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
Database Links Click here for help
ChEMBL Ligand CHEMBL1452107
GtoPdb PubChem SID 381744945
PubChem CID 1778842
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