BAY-1797   Click here for help

GtoPdb Ligand ID: 12567

Synonyms: BAY1797
PDB Ligand
Compound class: Synthetic organic
Comment: BAY-1797 is a P2X4 receptor antagonist [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 106.87
Molecular weight 416.88
XLogP 1.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C1=CC=C(C=C1)CC(=O)NC2=CC=C(C(=C2)S(=O)(=O)N)OC3=CC(=CC=C3)Cl
Isomeric SMILES C1=CC=C(C=C1)CC(=O)NC2=CC(=C(C=C2)OC3=CC(=CC=C3)Cl)S(=O)(=O)N
InChI InChI=1S/C20H17ClN2O4S/c21-15-7-4-8-17(12-15)27-18-10-9-16(13-19(18)28(22,25)26)23-20(24)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24)(H2,22,25,26)
InChI Key CSJYMAFXYMYNCK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide
Synonyms Click here for help
BAY1797
Database Links Click here for help
BindingDB Ligand 50506158
CAS Registry No. 2055602-83-8 (source: PubChem)
ChEMBL Ligand CHEMBL4521594
GtoPdb PubChem SID 479821357
PubChem CID 124125214
RCSB PDB Ligand P6E
Search Google for chemical match using the InChIKey CSJYMAFXYMYNCK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CSJYMAFXYMYNCK
UniChem Compound Search for chemical match using the InChIKey CSJYMAFXYMYNCK-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CSJYMAFXYMYNCK-UHFFFAOYSA-N