Details of the Drug

General Information of Drug (ID: DMRJSG7)

Drug Name
1-adamantan-1-yl-3-((R)-1-phenyl-ethyl)-urea
Synonyms CHEMBL222080; 1-adamantan-1-yl-3-((R)-1-phenyl-ethyl)-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) 298.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C19H26N2O
IUPAC Name
1-(1-adamantyl)-3-[(1R)-1-phenylethyl]urea
Canonical SMILES
C[C@H](C1=CC=CC=C1)NC(=O)NC23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C19H26N2O/c1-13(17-5-3-2-4-6-17)20-18(22)21-19-10-14-7-15(11-19)9-16(8-14)12-19/h2-6,13-16H,7-12H2,1H3,(H2,20,21,22)/t13-,14?,15?,16?,19?/m1/s1
InChIKey
ODVZFEPLOWORBJ-PGBRGIIUSA-N
Cross-matching ID
PubChem CID
44419692
TTD ID
D07HSQ

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 Solid-phase combinatorial approach for the optimization of soluble epoxide hydrolase inhibitors. Bioorg Med Chem Lett. 2006 Nov 15;16(22):5773-7.