Details of the Drug

General Information of Drug (ID: DM689TH)

Drug Name

13-(N-Methyl-n-heptnamido)tridec-8(Z)-enoic acid

Synonyms

CHEMBL559454; 13-(N-Methyl-n-heptnamido)tridec-8(Z)-enoic acid

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)

353.5

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H39NO3
IUPAC Name: (Z)-13-[heptanoyl(methyl)amino]tridec-8-enoic acid
Canonical SMILES: CCCCCCC(=O)N(C)CCCC/C=C\\CCCCCCC(=O)O
InChI: InChI=1S/C21H39NO3/c1-3-4-5-14-17-20(23)22(2)19-16-13-11-9-7-6-8-10-12-15-18-21(24)25/h7,9H,3-6,8,10-19H2,1-2H3,(H,24,25)/b9-7-
InChIKey: CJHOGNAQWWHHBN-CLFYSBASSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Soluble epoxide hydrolase (EPHX2)	TT7WVHI	HYES_HUMAN	Inhibitor	[1]

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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
Soluble epoxide hydrolase (EPHX2)	DTT	EPHX2	8.78E-01	-0.1	-0.27
Soluble epoxide hydrolase (EPHX2)	DTT	EPHX2	4.40E-02	-0.18	-0.42

Molecular Expression Atlas (MEA)

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References

1	14,15-Epoxyeicosa-5,8,11-trienoic acid (14,15-EET) surrogates containing epoxide bioisosteres: influence upon vascular relaxation and soluble epoxi... J Med Chem. 2009 Aug 27;52(16):5069-75.