Details of the Drug

General Information of Drug (ID: DMN1XMK)

• Drug Name: 4-Pentadeca-1,3,6-trienylsulfanyl-butyric acid
• Synonyms: CHEMBL16979; 4-Pentadeca-1,3,6-trienylsulfanyl-butyric acid; ZINC36222955

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); 324.5
  Logarithm of the Partition Coefficient (xlogp); 6.7
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C19H32O2S
  IUPAC Name: 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid
  Canonical SMILES: CCCCCCCC/C=C\\C/C=C\\C=C\\SCCCC(=O)O
  InChI: InChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h9-10,12-14,17H,2-8,11,15-16,18H2,1H3,(H,20,21)/b10-9-,13-12-,17-14+
  InChIKey: YRBDHTFMZHCRCL-MPAZIYIRSA-N
• Cross-matching ID:
  PubChem CID: 14632697
  TTD ID: D0R2XE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_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
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

References

• [1] Design, synthesis, and 5-lipoxygenase-inhibiting properties of 1-thio-substituted butadienes. J Med Chem. 1990 Apr;33(4):1163-70.