Details of the Drug

General Information of Drug (ID: DMIY9DB)

Drug Name

13-(3-n-Pentylthioureido)tridec-8(Z)-enoic Acid

Synonyms

CHEMBL551158; 13-(3-n-Pentylthioureido)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)

356.6

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H36N2O2S
IUPAC Name: (Z)-13-(pentylcarbamothioylamino)tridec-8-enoic acid
Canonical SMILES: CCCCCNC(=S)NCCCC/C=C\\CCCCCCC(=O)O
InChI: InChI=1S/C19H36N2O2S/c1-2-3-13-16-20-19(24)21-17-14-11-9-7-5-4-6-8-10-12-15-18(22)23/h5,7H,2-4,6,8-17H2,1H3,(H,22,23)(H2,20,21,24)/b7-5-
InChIKey: XZCDMUCBAMBZQK-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.