Details of the Drug

General Information of Drug (ID: DMIXRCS)

Drug Name
4-[4-(benzyloxy)piperidino]butyl-3-chlorobenzoate
Synonyms CHEMBL389049; 4-[4-(benzyloxy)piperidino]butyl-3-chlorobenzoate; SCHEMBL4024650
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): 1 Molecular Weight (mw) 401.9
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H28ClNO3
IUPAC Name
4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate
Canonical SMILES
C1CN(CCC1OCC2=CC=CC=C2)CCCCOC(=O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C23H28ClNO3/c24-21-10-6-9-20(17-21)23(26)27-16-5-4-13-25-14-11-22(12-15-25)28-18-19-7-2-1-3-8-19/h1-3,6-10,17,22H,4-5,11-16,18H2
InChIKey
NDGPQNPYSUGIAY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10222714
TTD ID
D0S3WF

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.