Details of the Drug

General Information of Drug (ID: DMPQTNK)

Drug Name

6-hydroxy-7,9-octadecadiynoic acid

Synonyms

6-hydroxy-7,9-octadecadiynoic acid; CHEMBL448462; SCHEMBL3199736; 6-Hydroxyoctadeca-7,9-diynoic acid; LMFA01031024

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): 1

Molecular Weight (mw)

292.4

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H28O3
IUPAC Name: 6-hydroxyoctadeca-7,9-diynoic acid
Canonical SMILES: CCCCCCCCC#CC#CC(CCCCC(=O)O)O
InChI: InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h17,19H,2-8,12-13,15-16H2,1H3,(H,20,21)
InChIKey: APWVQFPFWVNZPF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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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).