Details of the Drug

General Information of Drug (ID: DMUHECR)

• Drug Name: 2-[4-(1H-Indol-5-yl)-phenyl]-propionic acid
• Synonyms: CHEMBL104592; 2-[4-(1H-Indol-5-yl)-phenyl]-propionic acid; BDBM50074934; 2-[4-(1H-Indole-5-yl)phenyl]propanoic 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); 265.31
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C17H15NO2
  IUPAC Name: 2-[4-(1H-indol-5-yl)phenyl]propanoic acid
  Canonical SMILES: CC(C1=CC=C(C=C1)C2=CC3=C(C=C2)NC=C3)C(=O)O
  InChI: InChI=1S/C17H15NO2/c1-11(17(19)20)12-2-4-13(5-3-12)14-6-7-16-15(10-14)8-9-18-16/h2-11,18H,1H3,(H,19,20)
  InChIKey: NSKFZVRZALCZND-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44336354
  TTD ID: D0JQ1T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_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
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

References

• [1] Structure-based design of COX-2 selectivity into flurbiprofen. Bioorg Med Chem Lett. 1999 Feb 8;9(3):307-12.