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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl]sulfanylacetic acid
International Nonproprietary Names Click here for help
INN number INN
4871 pirinixic acid
Synonyms Click here for help
WY14643
Database Links Click here for help
BindingDB Ligand 24566
CAS Registry No. 50892-23-4
ChEBI CHEBI:32509
ChEMBL Ligand CHEMBL295416
GtoPdb PubChem SID 135650834
PubChem CID 5694
RCSB PDB Ligand WY1
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SynPHARM 6309 (in complex with Peroxisome proliferator-activated receptor-α)
Wikipedia Pirinixic_acid

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Tocris
WY 14643
Cat. No. 1312