Details of the Drug

General Information of Drug (ID: DMTDYHE)

Drug Name
4-[4-(benzyloxy)piperidino]butyl benzoate
Synonyms 4-[4-(benzyloxy)piperidino]butyl benzoate; CHEMBL228950; SCHEMBL4028855
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) 367.5
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H29NO3
IUPAC Name
4-(4-phenylmethoxypiperidin-1-yl)butyl benzoate
Canonical SMILES
C1CN(CCC1OCC2=CC=CC=C2)CCCCOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C23H29NO3/c25-23(21-11-5-2-6-12-21)26-18-8-7-15-24-16-13-22(14-17-24)27-19-20-9-3-1-4-10-20/h1-6,9-12,22H,7-8,13-19H2
InChIKey
PIHTVJYRMYAPDJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9969234
TTD ID
D0L1EI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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.