Details of the Drug

General Information of Drug (ID: DM4X9GW)

Drug Name
(Z)-5-octadecen-7,9-diynoic acid
Synonyms CHEMBL504781; 5Z-Octadecene-7,9-diynoic acid; (Z)-5-octadecen-7,9-diynoic acid; BDBM50292397
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) 274.4
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H26O2
IUPAC Name
(Z)-octadec-5-en-7,9-diynoic acid
Canonical SMILES
CCCCCCCCC#CC#C/C=C\\CCCC(=O)O
InChI
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14H,2-8,15-17H2,1H3,(H,19,20)/b14-13-
InChIKey
IGVKWAAPMVVTFX-YPKPFQOOSA-N
Cross-matching ID
PubChem CID
9543637
TTD ID
D0NU6K

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).