solabegron

Ligand id: 9512

Name: solabegron

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 81.59
Molecular weight 410.14
XLogP 5.51
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
Synonyms
compound 38 [PMID: 16640337] | GW427353
Database Links
BindingDB Ligand 50002595
CAS Registry No. 252920-94-8 (source: WHO INN record)
ChEMBL Ligand CHEMBL208427
PubChem CID 9887812
Search Google for chemical match using the InChIKey LLDXOPKUNJTIRF-QFIPXVFZSA-N
Search Google for chemicals with the same backbone LLDXOPKUNJTIRF
Search UniChem for chemical match using the InChIKey LLDXOPKUNJTIRF-QFIPXVFZSA-N
Search UniChem for chemicals with the same backbone LLDXOPKUNJTIRF
Comments
Solabegron (GW427353) is a highly potent and selective β3-adrenoceptor agonist [4]. β3 agonists (e.g. mirabegron and solabegron) failed to show efficacy for their original clinical indication, obesity/type 2 diabetes, but have been repurposed/repositioned for the treatment of the overactive bladder syndrome [2].