Details of the Drug

General Information of Drug (ID: DMCFKX0)

Drug Name

1-Adamantan-1-yl-3-phenyl-urea

Synonyms

1-Adamantan-1-yl-3-phenyl-urea; CHEMBL516415; AC1MJEST; BAS 00102691; AC1Q5LN2; Oprea1_605405; Oprea1_553434; SCHEMBL1420838; IFLab1_001789; 1-(1-adamantyl)-3-phenylurea; 1-adamantan-1-yl-3-phenylurea; N-(1-adamantyl)-N'-phenylurea; 1-(1-adamantyl)-3-phenyl-urea; BOKJLWGPHOTBQZ-UHFFFAOYSA-N; MolPort-000-434-175; HMS1417B07; 3-(adamantan-1-yl)-1-phenylurea; ZINC6645734; N-adamantanyl(phenylamino)carboxamide; STL263876; BDBM50267067; AKOS003625202; AKOS001215839; MCULE-9094796377; UPCMLD0ENAT5533559:001; ST50049182; SR-01000363562

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)

270.37

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C17H22N2O
IUPAC Name: 1-(1-adamantyl)-3-phenylurea
Canonical SMILES: C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=CC=CC=C4
InChI: InChI=1S/C17H22N2O/c20-16(18-15-4-2-1-3-5-15)19-17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2,(H2,18,19,20)
InChIKey: BOKJLWGPHOTBQZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3090774
TTD ID: D0Z6SS

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)

MIA Detail

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.