Details of the Drug

General Information of Drug (ID: DMQC168)

• Drug Name: 3-(1,3 dodecadiynyl)-6-oxiranebutanoic acid
• Synonyms: 4-[3-(Dodeca-1,3-diyn-1-yl)oxiran-2-yl]butanoic acid; CHEMBL483819; FA(18:4)(Ep,cyclo); GTPL2958; LMFA01070030; BDBM50292404; 5,6-Epoxyoctadeca-7,9-diynoic acid; 5,6-epoxy-7,9-octadecadiynoic acid; compound 9a [Patil et al, 1989]; 4-[3-(dodeca-1,3-diyn-1-yl)oxiran-2-yl]butanoic; compound 9a (Patil et al., 1989)

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 290.4
  Logarithm of the Partition Coefficient (xlogp); 4.9
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C18H26O3
  IUPAC Name: 4-(3-dodeca-1,3-diynyloxiran-2-yl)butanoic acid
  Canonical SMILES: CCCCCCCCC#CC#CC1C(O1)CCCC(=O)O
  InChI: InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h16-17H,2-8,12,14-15H2,1H3,(H,19,20)
  InChIKey: XLDNBXDVNANPCY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 14309407
  TTD ID: D08SKU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HMG-CoA reductase (HMGCR)	TTPADOQ	HMDH_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
HMG-CoA reductase (HMGCR)	DTT	HMGCR	1.01E-05	0.65	1.53

References

• [1] Novel Acetylenic Acids from the Root Bark of Paramacrolobium caeruleum: Inhibitors of 3-Hydroxy-3-methyl-glutaryl Coenzyme A Reductase J. Nat. Prod. 52(1):153-161 (1989).