Details of the Drug

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
• #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
  UNII: 879OVM0Y1S
  DrugBank ID: DB15447
  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 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

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.