General Information of Drug (ID: DMPXK27)

Drug Name
PBI-4050
Synonyms
setogepram; (3-pentylphenyl)acetic acid; 2-(3-Pentylphenyl)acetic acid; 1002101-19-0; 3-Pentylbenzeneacetic acid; UNII-879OVM0Y1S; Benzeneacetic acid, 3-pentyl-; 879OVM0Y1S; 1002101-19-0 (free acid); Fezagepras; SCHEMBL289216; CHEMBL4297635; GTPL10043; PBI4050; ZINC113492390; DB15447; HY-100775A; AS-59875; CS-0062694; A1-19258; Q27895887
Indication
Disease Entry ICD 11 Status REF
Idiopathic pulmonary fibrosis CB03.4 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 206.28
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H18O2
IUPAC Name
2-(3-pentylphenyl)acetic acid
Canonical SMILES
CCCCCC1=CC(=CC=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)
InChIKey
PEGQOIGYZLJMIB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24749700
CAS Number
1002101-19-0
TTD ID
DT56YX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Free fatty acid receptor 1 (GPR40) TTB8FUC FFAR1_HUMAN Agonist [2]
Inflammation-related GPCR EX33 (GPR84) TTG0MQD GPR84_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Idiopathic pulmonary fibrosis
ICD Disease Classification CB03.4
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Free fatty acid receptor 1 (GPR40) DTT FFAR1 6.14E-01 -0.08 -1.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of Liminal BioSciences.
2 Phase 2 clinical trial of PBI-4050 in patients with idiopathic pulmonary fibrosis. Eur Respir J. 2019 Mar 18;53(3):1800663.