Details of the Drug

General Information of Drug (ID: DMNOD2Q)

Drug Name
4-[4-(benzyloxy)piperidino]butyl-4-nitrobenzoate
Synonyms CHEMBL228301; 4-[4-(benzyloxy)piperidino]butyl-4-nitrobenzoate; SCHEMBL4025407
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) 412.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H28N2O5
IUPAC Name
4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate
Canonical SMILES
C1CN(CCC1OCC2=CC=CC=C2)CCCCOC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H28N2O5/c26-23(20-8-10-21(11-9-20)25(27)28)29-17-5-4-14-24-15-12-22(13-16-24)30-18-19-6-2-1-3-7-19/h1-3,6-11,22H,4-5,12-18H2
InChIKey
CBYWQHUSTLWEBJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10112356
TTD ID
D0Y2TE

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.