Details of the Drug

General Information of Drug (ID: DM7G2AB)

Drug Name

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

Synonyms

CHEMBL214943; US8501783, 1163; SCHEMBL2731282; BDBM100426; BDBM100363; BDBM50191887

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)

333.5

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H31N3O2
IUPAC Name: 1-(1-adamantyl)-3-(1-propanoylpiperidin-4-yl)urea
Canonical SMILES: CCC(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3
InChI: InChI=1S/C19H31N3O2/c1-2-17(23)22-5-3-16(4-6-22)20-18(24)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h13-16H,2-12H2,1H3,(H2,20,21,24)
InChIKey: LFQPHKTUDTUJEA-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.