compound 6e [PMID: 25614116 ]

Ligand id: 8262

Name: compound 6e [PMID: 25614116 ]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 91.29
Molecular weight 448.15
XLogP 5.57
No. Lipinski's rules broken 1

Molecular properties generated using the CDK
Classification
Compound class Synthetic organic
IUPAC Name
4-[2-acetyl-5-(2H-1,3-benzodioxol-4-ylmethoxy)phenoxy]-4-phenylbutanoic acid
Database Links
GtoPdb PubChem SID 315661096
PubChem CID 121231392
Search Google for chemical match using the InChIKey PQYQQIZSHUQNNZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PQYQQIZSHUQNNZ
Search UniChem for chemical match using the InChIKey PQYQQIZSHUQNNZ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PQYQQIZSHUQNNZ
Comments
Compound 6e is potent and selective endothelin receptor (ETA) antagonist. It has therapeutic potential in cardiovascular diseases [1].