pirinixic acid   Click here for help

GtoPdb Ligand ID: 2666

Synonyms: WY14643
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 100.41
Molecular weight 323.05
XLogP 2.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C
Isomeric SMILES OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C
InChI InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChI Key SZRPDCCEHVWOJX-UHFFFAOYSA-N
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Peroxisome proliferator-activated receptor-α Hs Agonist Agonist 5.3 pEC50 - 1
pEC50 5.3 [1]