Details of the Drug

General Information of Drug (ID: DMWVSPH)

Drug Name
9-O-[3-(4-Nitro-phenoxyl)butyl]-berberine bromide
Synonyms CHEMBL1165676
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) 515.5
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C29H27N2O7+
IUPAC Name
17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
Canonical SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OCCCCOC6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C29H27N2O7/c1-34-26-9-4-19-14-25-23-16-28-27(37-18-38-28)15-20(23)10-11-30(25)17-24(19)29(26)36-13-3-2-12-35-22-7-5-21(6-8-22)31(32)33/h4-9,14-17H,2-3,10-13,18H2,1H3/q+1
InChIKey
APBFBLUUWLQIQX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46906659
TTD ID
D0P2VL

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]
Cholinesterase (BCHE) TTEB0GD CHLE_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 and biological evaluation of a new series of berberine derivatives as dual inhibitors of acetylcholinesterase and butyrylcholinesterase. Bioorg Med Chem. 2010 Jun 15;18(12):4475-84.