Details of the Drug

General Information of Drug (ID: DMDO9YM)

• Drug Name: 1-adamantan-1-yl-3-(2-hydroxyethyl)urea
• Synonyms: 1-adamantan-1-yl-3-(2-hydroxyethyl)urea; CHEMBL398166; 120615-92-1; NSC98656; 1-(1-adamantyl)-3-(2-hydroxyethyl)urea; AC1L6ASW; Oprea1_805585; CTK8A5210; MolPort-000-709-916; HMS1608K05; ZINC1643992; STK862338; BDBM50223393; IMED57309943; NSC-98656; AKOS023552817; AKOS001482962; MCULE-6824900815; N-1-adamantyl-N'-(2-hydroxyethyl)urea; EN300-234857; SR-01000396891; SR-01000396891-1; F0266-0451

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 238.33
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C13H22N2O2
  IUPAC Name: 1-(1-adamantyl)-3-(2-hydroxyethyl)urea
  Canonical SMILES: C1C2CC3CC1CC(C2)(C3)NC(=O)NCCO
  InChI: InChI=1S/C13H22N2O2/c16-2-1-14-12(17)15-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,16H,1-8H2,(H2,14,15,17)
  InChIKey: BBHYFNMMUBVBEX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 263942
  TTD ID: D0J0YB

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 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

References

• [1] 1,3-disubstituted ureas functionalized with ether groups are potent inhibitors of the soluble epoxide hydrolase with improved pharmacokinetic prope... J Med Chem. 2007 Oct 18;50(21):5217-26.