compound 24 [PMID: 26987013 ]

Ligand id: 9252

Name: compound 24 [PMID: 26987013 ]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 118.87
Molecular weight 499.1
XLogP 4.94
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-tert-butyl-N-[7-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
Database Links
GtoPdb PubChem SID 315661327
PubChem CID 118197428
Search Google for chemical match using the InChIKey SEZYEWZALINSCW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SEZYEWZALINSCW
Search UniChem for chemical match using the InChIKey SEZYEWZALINSCW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone SEZYEWZALINSCW
Comments
Compound 24 is one of the clinical lead C-C motif chemokine receptor 9 (CCR9) antagonists reported in [2]. It is also one of the compounds claimed in patent WO2015097121 [1]. CCR9 modulators (e.g. antagonists, partial agonists or inverse agonists) are of clinical interest for their potential to treat, prevent or ameliorate condtions such as inflammatory bowel disease (IBD), in which CCR9 activation is believed to be associated with the pathology. Compound 24 exhibits an improved pharmacokinetic (PK) profile compared to the prototype CCR9 antagonist vercirnon.