compound 16 [PMID: 26794040]

Ligand id: 9223

Name: compound 16 [PMID: 26794040]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 108.33
Molecular weight 550.25
XLogP 6.61
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid
Database Links
GtoPdb PubChem SID 315661299
PubChem CID 90309142
Search Google for chemical match using the InChIKey WCDFXVWDGHHCSI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WCDFXVWDGHHCSI
Search UniChem for chemical match using the InChIKey WCDFXVWDGHHCSI-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WCDFXVWDGHHCSI
Comments
Compound 16 is a novel, potent and selective sphingosine-1-phosphate receptor 2 (S1P2 receptor) antagonist [1]. The series of compounds including 16 is claimed in patent WO2013047701 [2].