Details of the Drug

General Information of Drug (ID: DMV1AL5)

Drug Name

Methyl 14-(3-n-butylureido)tetradec-8(Z)-enoate

Synonyms

CHEMBL555832; Methyl 14-(3-n-butylureido)tetradec-8(Z)-enoate

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)

354.5

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H38N2O3
IUPAC Name: methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate
Canonical SMILES: CCCCNC(=O)NCCCCC/C=C\\CCCCCCC(=O)OC
InChI: InChI=1S/C20H38N2O3/c1-3-4-17-21-20(24)22-18-15-13-11-9-7-5-6-8-10-12-14-16-19(23)25-2/h5,7H,3-4,6,8-18H2,1-2H3,(H2,21,22,24)/b7-5-
InChIKey: CGNYGIBRDHWVDW-ALCCZGGFSA-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.