General Information of Drug (ID: DMA2607)

Drug Name
1-Cycloheptyl-3-(1-propionylpiperidin-4-yl)urea
Synonyms CHEMBL1257632; 1-Cycloheptyl-3-(1-propionylpiperidin-4-yl)urea; SCHEMBL2719520
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) 295.42
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H29N3O2
IUPAC Name
1-cycloheptyl-3-(1-propanoylpiperidin-4-yl)urea
Canonical SMILES
CCC(=O)N1CCC(CC1)NC(=O)NC2CCCCCC2
InChI
InChI=1S/C16H29N3O2/c1-2-15(20)19-11-9-14(10-12-19)18-16(21)17-13-7-5-3-4-6-8-13/h13-14H,2-12H2,1H3,(H2,17,18,21)
InChIKey
VEXSVFHEOLIFHA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49782569
TTD ID
D0F3VZ

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-Aryl-3-(1-acylpiperidin-4-yl)urea inhibitors of human and murine soluble epoxide hydrolase: structure-activity relationships, pharmacokinetics, a... J Med Chem. 2010 Oct 14;53(19):7067-75.