Details of the Drug

General Information of Drug (ID: DMF4RGW)

• Drug Name: 5-thia-8,11,14,17-eicosatetraenoic acid
• Synonyms: CHEMBL460444; 5-thia-8,11,14,17-eicosatetraenoic acid; BDBM50242353; (8Z,11Z,14Z,17Z)-5-Thia-8,11,14,17-icosatetraenoic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 322.5
  Logarithm of the Partition Coefficient (xlogp); 5.3
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C19H30O2S
  IUPAC Name: 4-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid
  Canonical SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCSCCCC(=O)O
  InChI: InChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h3-4,6-7,9-10,12-13H,2,5,8,11,14-18H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-,13-12-
  InChIKey: JUGSAWFPXQSLMJ-LTKCOYKYSA-N
• Cross-matching ID:
  PubChem CID: 10019057
  TTD ID: D06JCT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_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 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

References

• [1] Cox-2 inhibitory effects of naturally occurring and modified fatty acids. J Nat Prod. 2001 Jun;64(6):745-9.