Details of the Drug

General Information of Drug (ID: DM4S279)

Drug Name
Adamantan-1-yl-(4-ethyl-piperazin-1-yl)-methanone
Synonyms CHEMBL396928; AC1N8RTC; 1-adamantyl-(4-ethylpiperazin-1-yl)methanone; Oprea1_784934; adamantan-1-yl-(4-ethyl-piperazin-1-yl)-methanone; MolPort-005-510-679; BDBM50207776
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) 276.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H28N2O
IUPAC Name
1-adamantyl-(4-ethylpiperazin-1-yl)methanone
Canonical SMILES
CCN1CCN(CC1)C(=O)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C17H28N2O/c1-2-18-3-5-19(6-4-18)16(20)17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,2-12H2,1H3
InChIKey
XOWWNQSYPPTVEH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4348598
TTD ID
D09KDS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) TTN7BL9 DHI1_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
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) DTT HSD11B1 2.03E-01 -0.01 -0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery and biological evaluation of adamantyl amide 11beta-HSD1 inhibitors. Bioorg Med Chem Lett. 2007 May 15;17(10):2838-43.