Details of the Drug

General Information of Drug (ID: DMBLGF6)

Drug Name
(E)-octadecan-9-ynoic acid
Synonyms CHEMBL482803; (E)-octadecan-9-ynoic acid; 7E-Octadecen-9-ynoic acid; LMFA01031047
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): 2 Molecular Weight (mw) 278.4
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H30O2
IUPAC Name
(E)-octadec-7-en-9-ynoic acid
Canonical SMILES
CCCCCCCCC#C/C=C/CCCCCC(=O)O
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-8,13-17H2,1H3,(H,19,20)/b12-11+
InChIKey
BWSIKEZDJMZITO-VAWYXSNFSA-N
Cross-matching ID
PubChem CID
14309404
TTD ID
D0A6FX

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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).