Details of the Drug

General Information of Drug (ID: DMLD2G3)

Drug Name
1-Adamantan-1-yl-3-decyl-urea
Synonyms CHEMBL69663; 1-Adamantan-1-yl-3-decyl-urea; SCHEMBL4445372
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): 1 Molecular Weight (mw) 334.5
Logarithm of the Partition Coefficient (xlogp) 6.5
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C21H38N2O
IUPAC Name
1-(1-adamantyl)-3-decylurea
Canonical SMILES
CCCCCCCCCCNC(=O)NC12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C21H38N2O/c1-2-3-4-5-6-7-8-9-10-22-20(24)23-21-14-17-11-18(15-21)13-19(12-17)16-21/h17-19H,2-16H2,1H3,(H2,22,23,24)
InChIKey
KDYRDODPBAFNHJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11151795
TTD ID
D0XG0G

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 Optimization of amide-based inhibitors of soluble epoxide hydrolase with improved water solubility. J Med Chem. 2005 May 19;48(10):3621-9.