Details of the Drug

General Information of Drug (ID: DMG3A4Z)

Drug Name
3-(1-benzylpiperidin-4-yloxy)benzamide
Synonyms
3-((1-Benzylpiperidin-4-yl)oxy)benzamide; 1254475-25-6; CHEMBL1257457; 3-[(1-Benzylpiperidin-4-yl)oxy]benzamide; 3-(1-benzylpiperidin-4-yloxy)benzamide; DTXSID90680658; ZINC64548741; BDBM50327259; AKOS022176132; AJ-114866
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) 310.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H22N2O2
IUPAC Name
3-(1-benzylpiperidin-4-yl)oxybenzamide
Canonical SMILES
C1CN(CCC1OC2=CC=CC(=C2)C(=O)N)CC3=CC=CC=C3
InChI
InChI=1S/C19H22N2O2/c20-19(22)16-7-4-8-18(13-16)23-17-9-11-21(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2,(H2,20,22)
InChIKey
IDSIUINGWBNUFD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
52946209
CAS Number
1254475-25-6
TTD ID
D06QGJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_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
Opioid receptor kappa (OPRK1) DTT OPRK1 9.17E-01 0.04 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of 8-azabicyclo[3.2.1]octan-3-yloxy-benzamides as selective antagonists of the kappa opioid receptor. Part 1. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5847-52.