setogepram   

GtoPdb Ligand ID: 10043

Synonyms: 3-pentylbenzeneacetic acid | PBI-4050 | PBI4050
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 is being developed by Prometic Life Sciences.
2D Structure
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Physico-chemical Properties
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
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
Compound class Synthetic organic
IUPAC Name
2-(3-pentylphenyl)acetic acid
International Nonproprietary Names
INN number INN
10332 setogepram
Synonyms
3-pentylbenzeneacetic acid | PBI-4050 | PBI4050
Database Links
CAS Registry No. 1002101-19-0 (source: WHO INN record)
GtoPdb PubChem SID 375973231
PubChem CID 24749700
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