Details of the Drug

General Information of Drug (ID: DMUPAR1)

Drug Name

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

Synonyms

CHEMBL477872; 1-Adamantan-1-yl-3-(4-hydroxy-phenyl)-urea; SCHEMBL12932185; BDBM50267094; AKOS009210324

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)

286.37

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H22N2O2
IUPAC Name: 1-(1-adamantyl)-3-(4-hydroxyphenyl)urea
Canonical SMILES: C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=CC=C(C=C4)O
InChI: InChI=1S/C17H22N2O2/c20-15-3-1-14(2-4-15)18-16(21)19-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,20H,5-10H2,(H2,18,19,21)
InChIKey: NGFXIFJXNYMTPD-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.