compound 4 [PMID: 27074625]   Click here for help

GtoPdb Ligand ID: 9148

Compound class: Synthetic organic
Comment: 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.
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 3
Rotatable bonds 16
Topological polar surface area 125.21
Molecular weight 629.24
XLogP 4.31
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES OC(=O)CCc1ccc(cc1F)OCc1cccc(c1)c1ccc(cc1C)OCCOCCNc1ccc(c2=NCN=c12)N(O)[O]
Isomeric SMILES OC(=O)CCc1ccc(cc1F)OCc1cccc(c1)c1ccc(cc1C)OCCOCCNc1ccc(c2=NCN=c12)N(O)[O]
InChI InChI=1S/C34H34FN4O7/c1-22-17-26(45-16-15-44-14-13-36-30-10-11-31(39(42)43)34-33(30)37-21-38-34)8-9-28(22)25-4-2-3-23(18-25)20-46-27-7-5-24(29(35)19-27)6-12-32(40)41/h2-5,7-11,17-19,36,42H,6,12-16,20-21H2,1H3,(H,40,41)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
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
UniChem Compound Search for chemical match using the InChIKey BNXVSBVQPRGKJS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BNXVSBVQPRGKJS-UHFFFAOYSA-N