TUG-905

Ligand id: 9149

Name: TUG-905

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 101.08
Molecular weight 499.18
XLogP 6.84
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-{2-fluoro-4-[({3-[4-(3-methanesulfonylpropoxy)-2-methylphenyl]phenyl}methyl)amino]phenyl}propanoic acid
Synonyms
agonist 13 [PMID: 22724451]
Comments
TUG-905 is a benzylamine agonist of the free fatty acid receptor 1 (FFA1). It is potent and selective in action [1]. The mesylpropoxy group on the molecule improves ADME properties, likely by reducing lipophilicity.
Database Links
BindingDB Ligand 50395072
ChEMBL Ligand CHEMBL2164242
GtoPdb PubChem SID 315661234
PubChem CID 60195125
Search Google for chemical match using the InChIKey ODIHLEYTPVYAPY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ODIHLEYTPVYAPY
Search UniChem for chemical match using the InChIKey ODIHLEYTPVYAPY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ODIHLEYTPVYAPY