Details of the Drug

General Information of Drug (ID: DMJHA6Q)

Drug Name

AR9281

Synonyms

1-(Adamantane-1-yl)-3-(1-acetylpiperidine-4-yl)urea; UNII-4HA03Q8EZ9; 4HA03Q8EZ9; CHEMBL436774; 1-[(1-Acetylpiperidin-4-yl)-3-adamantan-1-yl]urea; 913548-29-5; Ar9281; AR-9281; Apau (enzyme inhibitor); SCHEMBL654229; 1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea; SCHEMBL18464997; MolPort-023-222-910; HUDQLWBKJOMXSZ-UHFFFAOYSA-N; BDBM100423; BDBM50191854; ZINC36330562; AKOS030231617; J3137087F; US8501783, 1153; 1-(adamant-1-yl)-3-(1-acetylpiperidin-4-yl) urea; N-(1-Acetylpiperidin-4-yl)-N'-(adamant-1-yl) urea; N-(1-acetylpiperidin-4-yl)-N'-(adamant-1-yl)urea

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

319.4

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H29N3O2
IUPAC Name: 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)urea
Canonical SMILES: CC(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3
InChI: InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)
InChIKey: HUDQLWBKJOMXSZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 12000797
CAS Number: 913548-29-5
UNII: 4HA03Q8EZ9
DrugBank ID: DB06345
TTD ID: D0KL3U
VARIDT ID: DR00784

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Hypertension

ICD Disease Classification

BA00-BA04

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	ClinicalTrials.gov (NCT00847899) Evaluation of Soluble Epoxide Hydrolase (s-EH) Inhibitor in Patients With Mild to Moderate Hypertension and Impaired Glucose Tolerance. U.S. National Institutes of Health.
2	Orally bioavailable potent soluble epoxide hydrolase inhibitors. J Med Chem. 2007 Aug 9;50(16):3825-40.