Details of the Drug

General Information of Drug (ID: DMRIYX9)

Drug Name

1-adamantan-1-yl-3-(2-heptyloxyethyl)urea

Synonyms

CHEMBL388004; 1-adamantan-1-yl-3-(2-heptyloxyethyl)urea; SCHEMBL12931851

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)

336.5

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H36N2O2
IUPAC Name: 1-(1-adamantyl)-3-(2-heptoxyethyl)urea
Canonical SMILES: CCCCCCCOCCNC(=O)NC12CC3CC(C1)CC(C3)C2
InChI: InChI=1S/C20H36N2O2/c1-2-3-4-5-6-8-24-9-7-21-19(23)22-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,2-15H2,1H3,(H2,21,22,23)
InChIKey: ADHBJDWCKMOLCA-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	1,3-disubstituted ureas functionalized with ether groups are potent inhibitors of the soluble epoxide hydrolase with improved pharmacokinetic prope... J Med Chem. 2007 Oct 18;50(21):5217-26.