compound 4 [PMID: 27074625]   

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.
2D Structure
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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 4.31
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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)
InChI Key BNXVSBVQPRGKJS-UHFFFAOYSA-N
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
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