vercirnon   

GtoPdb Ligand ID: 9046

Synonyms: CCX282-B | GSK'786 | GSK1605786 | GSK1605786A | Traficet-EN
Compound class: Synthetic organic
Comment: 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.
2D Structure
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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 6.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(c(c1)C(=O)c1cc[n+](cc1)[O-])NS(=O)(=O)c1ccc(cc1)C(C)(C)C
Isomeric SMILES Clc1ccc(c(c1)C(=O)c1cc[n+](cc1)[O-])NS(=O)(=O)c1ccc(cc1)C(C)(C)C
InChI InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
InChI Key JRWROCIMSDXGOZ-UHFFFAOYSA-N
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 | GSK'786 | GSK1605786 | GSK1605786A | Traficet-EN
Database Links
BindingDB Ligand 50398334
CAS Registry No. 698394-73-9 (source: PubChem)
ChEMBL Ligand CHEMBL2178578
GtoPdb PubChem SID 315661131
PubChem CID 10343454
RCSB PDB Ligand 79K
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