Details of the Drug

General Information of Drug (ID: DM9OJ7T)

Drug Name

1-Octyl-3-(1-propionylpiperidin-4-yl)urea

Synonyms

CHEMBL1257514; 1-Octyl-3-(1-propionylpiperidin-4-yl)urea; SCHEMBL2721029

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): 0

Molecular Weight (mw)

311.5

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H33N3O2
IUPAC Name: 1-octyl-3-(1-propanoylpiperidin-4-yl)urea
Canonical SMILES: CCCCCCCCNC(=O)NC1CCN(CC1)C(=O)CC
InChI: InChI=1S/C17H33N3O2/c1-3-5-6-7-8-9-12-18-17(22)19-15-10-13-20(14-11-15)16(21)4-2/h15H,3-14H2,1-2H3,(H2,18,19,22)
InChIKey: QCBCCMKAGKJZIU-UHFFFAOYSA-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	1-Aryl-3-(1-acylpiperidin-4-yl)urea inhibitors of human and murine soluble epoxide hydrolase: structure-activity relationships, pharmacokinetics, a... J Med Chem. 2010 Oct 14;53(19):7067-75.