vercirnon

Ligand id: 9046

Name: vercirnon

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 98.56
Molecular weight 444.09
XLogP 5.8
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-tert-butyl-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
International Nonproprietary Names
INN number INN
9577 vercirnon
Synonyms
CCX282-B | GSK1605786A
Database Links
BindingDB Ligand 50398334
CAS Registry No. 698394-73-9 (source: PubChem)
ChEMBL Ligand CHEMBL2178578
PubChem CID 10343454
RCSB PDB Ligand 79K
Search Google for chemical match using the InChIKey JRWROCIMSDXGOZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JRWROCIMSDXGOZ
Search PubMed clinical trials vercirnon
Search PubMed titles vercirnon
Search PubMed titles/abstracts vercirnon
Search UniChem for chemical match using the InChIKey JRWROCIMSDXGOZ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JRWROCIMSDXGOZ
Comments
Vercirnon (CCX282-B) is a selective, potent and orally bioavailable antagonist of the chemokine (C-C motif) receptor 9 (CCR9 chemokine receptor) [1]. It was developed for potential to treat inflammatory bowel disease.