Details of the Drug

General Information of Drug (ID: DMMBYOD)

Drug Name

1-Adamantan-1-yl-3-(4-methoxy-phenyl)-urea

Synonyms

1-(1-adamantyl)-3-(4-methoxyphenyl)urea; CHEMBL477067; AC1MT5QX; 1-Adamantan-1-yl-3-(4-methoxy-phenyl)-urea; Oprea1_591947; BDBM50267097

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)

300.4

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H24N2O2
IUPAC Name: 1-(1-adamantyl)-3-(4-methoxyphenyl)urea
Canonical SMILES: COC1=CC=C(C=C1)NC(=O)NC23CC4CC(C2)CC(C4)C3
InChI: InChI=1S/C18H24N2O2/c1-22-16-4-2-15(3-5-16)19-17(21)20-18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3,(H2,19,20,21)
InChIKey: SITQZMUGNIFVIS-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	Salicylate-urea-based soluble epoxide hydrolase inhibitors with high metabolic and chemical stabilities. Bioorg Med Chem Lett. 2009 Mar 15;19(6):1784-9.