Details of the Drug

General Information of Drug (ID: DM5Z64L)

Drug Name
4-[4-(benzhydryloxy)piperidino]butyl benzoate
Synonyms CHEMBL228999; 4-[4-(benzhydryloxy)piperidino]butyl benzoate; SCHEMBL4020166
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) 443.6
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C29H33NO3
IUPAC Name
4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate
Canonical SMILES
C1CN(CCC1OC(C2=CC=CC=C2)C3=CC=CC=C3)CCCCOC(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H33NO3/c31-29(26-16-8-3-9-17-26)32-23-11-10-20-30-21-18-27(19-22-30)33-28(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-9,12-17,27-28H,10-11,18-23H2
InChIKey
SUQKPOGAPWZPRM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10275242
TTD ID
D0R2QC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_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
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis, in vitro assay, and molecular modeling of new piperidine derivatives having dual inhibitory potency against acetylcholinesterase and Abe... Bioorg Med Chem. 2007 Oct 15;15(20):6596-607.