TUG-891   Click here for help

GtoPdb Ligand ID: 6490

Synonyms: TUG 891 | TUG891
PDB Ligand
Compound class: Synthetic organic
Comment: TUG-891 is a synthetic FFAR4 agonist. It has been shown to exhibit Gq signalling bias [1].
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 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 46.53
Molecular weight 364.15
XLogP 5.78
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(=O)CCc1ccc(cc1)OCc1cc(F)ccc1c1ccc(cc1)C
Isomeric SMILES OC(=O)CCc1ccc(cc1)OCc1cc(F)ccc1c1ccc(cc1)C
InChI InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)
InChI Key LPGBXHWIQNZEJB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-{[5-fluoro-2-(4-methylphenyl)phenyl]methoxy}phenyl)propanoic acid
Synonyms Click here for help
TUG 891 | TUG891
Database Links Click here for help
Specialist databases
GPCRdb Ligand TUG-891
Other databases
ChEMBL Ligand CHEMBL2058533
GtoPdb PubChem SID 178103104
PubChem CID 57522038
RCSB PDB Ligand YN9
Search Google for chemical match using the InChIKey LPGBXHWIQNZEJB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LPGBXHWIQNZEJB
UniChem Compound Search for chemical match using the InChIKey LPGBXHWIQNZEJB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LPGBXHWIQNZEJB-UHFFFAOYSA-N

Product suppliers

View disclaimer

Tocris
TUG 891 (links to external site)
Cat. No. 4601