setogepram   Click here for help

GtoPdb Ligand ID: 10043

Synonyms: 3-pentylbenzeneacetic acid | fezagepras | PBI-4050 | PBI4050
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Setogepram (PBI-4050) is an orally active, synthetic analogue of a medium-chain fatty acid that displays agonist and antagonist ligand affinity toward GPR40 and GPR84, respectively [1]. it is a potentially novel first-in-class compound with significant antifibrotic and antiinflammatory activities that was being developed by Liminal BioSciences (formerly Prometic Life Sciences).
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 6
Topological polar surface area 37.3
Molecular weight 206.13
XLogP 4.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCCc1cccc(c1)CC(=O)O
Isomeric SMILES CCCCCc1cccc(c1)CC(=O)O
InChI InChI=1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)
InChI Key PEGQOIGYZLJMIB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(3-pentylphenyl)acetic acid
International Nonproprietary Names Click here for help
INN number INN
10332 setogepram
Synonyms Click here for help
3-pentylbenzeneacetic acid | fezagepras | PBI-4050 | PBI4050
Database Links Click here for help
CAS Registry No. 1002101-19-0 (source: WHO INN record)
GtoPdb PubChem SID 375973231
PubChem CID 24749700
Search Google for chemical match using the InChIKey PEGQOIGYZLJMIB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PEGQOIGYZLJMIB
Search PubMed clinical trials setogepram
Search PubMed titles setogepram
Search PubMed titles/abstracts setogepram
Search UniChem for chemical match using the InChIKey PEGQOIGYZLJMIB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PEGQOIGYZLJMIB