vercirnon   Click here for help

GtoPdb Ligand ID: 9046

Synonyms: CCX282-B | GSK'786 | GSK1605786 | GSK1605786A | Traficet-EN
PDB Ligand Immunopharmacology Ligand
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.
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9577 vercirnon
Synonyms Click here for help
CCX282-B | GSK'786 | GSK1605786 | GSK1605786A | Traficet-EN
Database Links Click here for help
Specialist databases
GPCRdb Ligand vercirnon
Other databases
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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UniChem Compound Search for chemical match using the InChIKey JRWROCIMSDXGOZ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JRWROCIMSDXGOZ-UHFFFAOYSA-N