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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL483819
TTD ID
D08SKU
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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]
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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
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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).