ML355   Click here for help

GtoPdb Ligand ID: 8752

Synonyms: ML-355
Compound class: Synthetic organic
Comment: ML355 (compound 35 in the referenced article) inhibits the activity of arachidonate 12-lipoxygenase (12S-LOX, ALOX12), with selectivity compared to other LOX enzymes tested [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 137.17
Molecular weight 441.08
XLogP 3.22
No. Lipinski's rules broken 0
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Canonical SMILES COc1cccc(c1O)CNc1ccc(cc1)S(=O)(=O)Nc1nc2c(s1)cccc2
Isomeric SMILES COc1cccc(c1O)CNc1ccc(cc1)S(=O)(=O)Nc1nc2c(s1)cccc2
InChI InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
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Compound class Synthetic organic
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CAS Registry No. 1532593-30-8 (source: PubChem)
ChEMBL Ligand CHEMBL3113165
GtoPdb PubChem SID 252827410
PubChem CID 70701426
Search Google for chemical match using the InChIKey OWHBVKBNNRYMIN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OWHBVKBNNRYMIN
UniChem Compound Search for chemical match using the InChIKey OWHBVKBNNRYMIN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OWHBVKBNNRYMIN-UHFFFAOYSA-N