Details of the Drug

General Information of Drug (ID: DMXK6D2)

Drug Name

13-(N-Isopropylheptanamido)tridec-8(Z)-enoic acid

Synonyms

CHEMBL560026; 13-(N-Isopropylheptanamido)tridec-8(Z)-enoic acid; SCHEMBL15645552

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)

381.6

Logarithm of the Partition Coefficient (xlogp)

6.4

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H43NO3
IUPAC Name: (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoic acid
Canonical SMILES: CCCCCCC(=O)N(CCCC/C=C\\CCCCCCC(=O)O)C(C)C
InChI: InChI=1S/C23H43NO3/c1-4-5-6-15-18-22(25)24(21(2)3)20-17-14-12-10-8-7-9-11-13-16-19-23(26)27/h8,10,21H,4-7,9,11-20H2,1-3H3,(H,26,27)/b10-8-
InChIKey: SWWIYFCSVNBILX-NTMALXAHSA-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.