compound 8a [PMID: 23713581]

Ligand id: 8856

Name: compound 8a [PMID: 23713581]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 109
Molecular weight 503.11
XLogP 5.93
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid
Database Links
ChEMBL Ligand CHEMBL2396718
PubChem CID 71734765
Search Google for chemical match using the InChIKey ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZAKVHDWXAFAMTH
Search UniChem for chemical match using the InChIKey ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZAKVHDWXAFAMTH
Comments
Compound 8a was designed as a small-molecule inhibitor of the lymphoid-specific non-receptor tyrosine phosphatase, LYP (PTPN22; Q9Y2R2) [1]. PTPN22 directly dephosphorylates several kinase enzymes, effecting negative regulation of T-cell receptor (TCR) signaling [2], and is implicated in autoimmune diseases [3].