Details of the Drug

General Information of Drug (ID: DMIPY3W)

Drug Name

(E)-5-octadecen-7,9-diynoic acid

Synonyms

5E-Octadecene-7,9-diynoic acid; CHEMBL489540; LMFA01030737; GTPL2963; ACon1_001719; BDBM50292398; compound 6a [Patil et al, 1989]; (5E)-octadec-5-en-7,9-diynoic acid; NCGC00180210-01; compound 6a (Patil et al., 1989)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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: (E)-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-BUHFOSPRSA-N

Cross-matching ID

PubChem CID: 9543636
TTD ID: D0C8HK

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 Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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).