compound 4 [PMID: 27074625]

Ligand id: 9148

Name: compound 4 [PMID: 27074625]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 16
Topological polar surface area 125.21
Molecular weight 629.24
XLogP 5.21
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-fluorophenoxymethyl]phenyl}-3-methylphenoxy)ethoxy]ethyl}amino)-2H-1,3-benzodiazol-4-yl](hydroxy)amino}oxidanyl
Database Links
GtoPdb PubChem SID 315661233
PubChem CID 121231402
Search Google for chemical match using the InChIKey BNXVSBVQPRGKJS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BNXVSBVQPRGKJS
Search UniChem for chemical match using the InChIKey BNXVSBVQPRGKJS-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BNXVSBVQPRGKJS
Comments
Compound 4 is a potent and selective fluorescent tracer for the free fatty acid receptor 1 (FFA1) [1]. It incorporates the nitrobenzoxadiazole (NBD) fluorophore into a structure based on the FFA1 selective agonist, TUG-905. Compound 4 binds competitively with selected synthetic FFA1 agonists, providing a useful tool compound for FFA1 kinetic studies and high throughput binding studies.