Details of the Drug

General Information of Drug (ID: DMPGYDA)

• Drug Name: 2-(3'-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
• Synonyms: CHEMBL107938; BDBM50074924; 2-(3'-Ethylthio-4-biphenylyl)propanoic acid; 2-(3''-Ethylsulfanyl-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); 286.4
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C17H18O2S
  IUPAC Name: 2-[4-(3-ethylsulfanylphenyl)phenyl]propanoic acid
  Canonical SMILES: CCSC1=CC=CC(=C1)C2=CC=C(C=C2)C(C)C(=O)O
  InChI: InChI=1S/C17H18O2S/c1-3-20-16-6-4-5-15(11-16)14-9-7-13(8-10-14)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)
  InChIKey: QGKUCOODYMVNGO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9817355
  TTD ID: D02GZX

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.