Details of the Drug

General Information of Drug (ID: DMUOWNE)

• Drug Name: 2-(3-Isopropyl-phenyl)-propionic acid
• Synonyms: Benzeneacetic acid, alpha-methyl-3-(1-methylethyl)-; CHEMBL191103; SCHEMBL1345333; DHFSUPPYOBITGY-UHFFFAOYSA-N; 2-(3-isopropylphenyl)propanoic acid; AKOS022699991; 2-[(3'-isopropyl)phenyl]propionic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 192.25
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C12H16O2
  IUPAC Name: 2-(3-propan-2-ylphenyl)propanoic acid
  Canonical SMILES: CC(C)C1=CC(=CC=C1)C(C)C(=O)O
  InChI: InChI=1S/C12H16O2/c1-8(2)10-5-4-6-11(7-10)9(3)12(13)14/h4-9H,1-3H3,(H,13,14)
  InChIKey: DHFSUPPYOBITGY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10307922
  TTD ID: D00IPO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-X-C chemokine receptor type 1 (CXCR1)	TTMWT8Z	CXCR1_HUMAN	Inhibitor	[1]
C-X-C chemokine receptor type 2 (CXCR2)	TT30C9G	CXCR2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-X-C chemokine receptor type 1 (CXCR1)	DTT	CXCR1	1.29E-01	0.12	0.32
C-X-C chemokine receptor type 1 (CXCR1)	DTT	CXCR1	1.66E-01	0.07	0.2
C-X-C chemokine receptor type 2 (CXCR2)	DTT	CXCR2	8.82E-01	-0.23	-0.21
C-X-C chemokine receptor type 2 (CXCR2)	DTT	CXCR2	1.34E-01	0.21	0.19

References

• [1] 2-Arylpropionic CXC chemokine receptor 1 (CXCR1) ligands as novel noncompetitive CXCL8 inhibitors. J Med Chem. 2005 Jun 30;48(13):4312-31.