Details of the Drug

General Information of Drug (ID: DMNCAE9)

Drug Name

[4-(3-Adamantan-1-yl-ureido)-phenyl]-acetic acid

Synonyms

CHEMBL478147; [4-(3-Adamantan-1-yl-ureido)-phenyl]-acetic acid; SCHEMBL12932182; BDBM50267207

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)

328.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H24N2O3
IUPAC Name: 2-[4-(1-adamantylcarbamoylamino)phenyl]acetic acid
Canonical SMILES: C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=CC=C(C=C4)CC(=O)O
InChI: InChI=1S/C19H24N2O3/c22-17(23)8-12-1-3-16(4-2-12)20-18(24)21-19-9-13-5-14(10-19)7-15(6-13)11-19/h1-4,13-15H,5-11H2,(H,22,23)(H2,20,21,24)
InChIKey: QDEKKGRIPYLLDK-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.