Details of the Drug

General Information of Drug (ID: DM6ADJM)

Drug Name
4-Butyl-1-[3-(phenylpropoxy)propyl]piperidine
Synonyms CHEMBL460309; 4-Butyl-1-[3-(phenylpropoxy)propyl]piperidine
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): 2 Molecular Weight (mw) 317.5
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H35NO
IUPAC Name
4-butyl-1-[3-(3-phenylpropoxy)propyl]piperidine
Canonical SMILES
CCCCC1CCN(CC1)CCCOCCCC2=CC=CC=C2
InChI
InChI=1S/C21H35NO/c1-2-3-9-21-13-16-22(17-14-21)15-8-19-23-18-7-12-20-10-5-4-6-11-20/h4-6,10-11,21H,2-3,7-9,12-19H2,1H3
InChIKey
OFZZAFXTRYWAHX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44563684
TTD ID
D0ZY8V

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H3 receptor (H3R) TT9JNIC HRH3_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
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Piperidine variations in search for non-imidazole histamine H(3) receptor ligands. Bioorg Med Chem. 2008 Sep 15;16(18):8729-36.