CID2745687

Ligand id: 9741

Name: CID2745687

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 112.63
Molecular weight 395.12
XLogP 4.42
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
methyl 5-[(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
Synonyms
AC1MCK4S | compound 13 [PMID: 23888932]
Comments
CID2745687 is an antagonist of the orphan GPCR, GPR35 [2], that is a suitable chemical probe to help elucidate GPR35 pharmacolology.
Database Links
ChEMBL Ligand CHEMBL1708510
GtoPdb PubChem SID 354702214
PubChem CID 2745687
Search Google for chemical match using the InChIKey CYNLZIBKERMMOA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CYNLZIBKERMMOA
Search UniChem for chemical match using the InChIKey CYNLZIBKERMMOA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CYNLZIBKERMMOA