Details of the Drug

General Information of Drug (ID: DM7NGV1)

• Drug Name: 2-(3'-Vinyl-biphenyl-4-yl)-propionic acid
• Synonyms: CHEMBL432782; BDBM50074925; 2-(3'-Vinyl-4-biphenylyl)propanoic acid; 2-(3''-Vinyl-biphenyl-4-yl)-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); 252.31
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C17H16O2
  IUPAC Name: 2-[4-(3-ethenylphenyl)phenyl]propanoic acid
  Canonical SMILES: CC(C1=CC=C(C=C1)C2=CC=CC(=C2)C=C)C(=O)O
  InChI: InChI=1S/C17H16O2/c1-3-13-5-4-6-16(11-13)15-9-7-14(8-10-15)12(2)17(18)19/h3-12H,1H2,2H3,(H,18,19)
  InChIKey: VRFXYYPKWQXDFK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44336157
  TTD ID: D0YI3V

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.