CID2745687   Click here for help

GtoPdb Ligand ID: 9741

Synonyms: AC1MCK4S | compound 13 [PMID: 23888932]
Compound class: Synthetic organic
Comment: CID2745687 is an antagonist of the orphan GPCR, GPR35 [2], that is a suitable chemical probe to help elucidate GPR35 pharmacolology.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 112.11
Molecular weight 395.12
XLogP 4.43
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)c1ccc(cc1F)F
Isomeric SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)c1ccc(cc1F)F
InChI InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 5-[(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
Synonyms Click here for help
AC1MCK4S | compound 13 [PMID: 23888932]
Database Links Click here for help
Specialist databases
GPCRdb Ligand CID2745687
Other databases
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
UniChem Compound Search for chemical match using the InChIKey CYNLZIBKERMMOA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CYNLZIBKERMMOA-UHFFFAOYSA-N