A317491

Ligand id: 4115

Name: A317491

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 141.44
Molecular weight 565.17
XLogP 7.76
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
Synonyms
A 317491
A-317491
Database Links
CAS Registry No. 475205-49-3 (source: Scifinder)
ChEMBL Ligand CHEMBL596234
PubChem CID 9829395
RCSB PDB Ligand 71C
Search Google for chemical match using the InChIKey VQGBOYBIENNKMI-LJAQVGFWSA-N
Search Google for chemicals with the same backbone VQGBOYBIENNKMI
Comments
A317491 is a purinergic P2X3 receptor antagonist with analgesic potential.