Details of the Drug

General Information of Drug (ID: DML7UQ1)

Drug Name
4-[4-(benzyloxy)piperidino]butyl-4-fluorobenzoate
Synonyms CHEMBL229105; 4-[4-(benzyloxy)piperidino]butyl-4-fluorobenzoate; SCHEMBL4026157
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) 385.5
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H28FNO3
IUPAC Name
4-(4-phenylmethoxypiperidin-1-yl)butyl 4-fluorobenzoate
Canonical SMILES
C1CN(CCC1OCC2=CC=CC=C2)CCCCOC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C23H28FNO3/c24-21-10-8-20(9-11-21)23(26)27-17-5-4-14-25-15-12-22(13-16-25)28-18-19-6-2-1-3-7-19/h1-3,6-11,22H,4-5,12-18H2
InChIKey
WNLQOEBYDOWFBU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10221700
TTD ID
D0WB1D

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.