Details of the Drug

General Information of Drug (ID: DM3RE2D)

Drug Name

1-adamantan-1-yl-3-(4-pentyloxybutyl)urea

Synonyms

CHEMBL191767; 1-adamantan-1-yl-3-(4-pentyloxybutyl)urea; SCHEMBL12931855; BDBM50167050

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

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)

4.4

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-(4-pentoxybutyl)urea
Canonical SMILES: CCCCCOCCCCNC(=O)NC12CC3CC(C1)CC(C3)C2
InChI: InChI=1S/C20H36N2O2/c1-2-3-5-8-24-9-6-4-7-21-19(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: UCGGVDAPMCFWNI-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

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.