General Information of Drug (ID: DM53G1V)

Drug Name
1-adamantan-1-yl-3-(4-hydroxybutyl)urea
Synonyms CHEMBL397197; 1-adamantan-1-yl-3-(4-hydroxybutyl)urea
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) 266.38
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H26N2O2
IUPAC Name
1-(1-adamantyl)-3-(4-hydroxybutyl)urea
Canonical SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)NCCCCO
InChI
InChI=1S/C15H26N2O2/c18-4-2-1-3-16-14(19)17-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13,18H,1-10H2,(H2,16,17,19)
InChIKey
GVVAZSZYNJNYGI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16756510
TTD ID
D0F5XQ

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) 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) Jump to Detail Molecular Expression Atlas of This Drug

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.