Details of the Drug

General Information of Drug (ID: DMQ3AC0)

Drug Name
BW284C51
Synonyms
4-(5-{4-[Dimethyl(prop-2-enyl)ammonio]phenyl}-3-oxopentyl)-N,N-dimethyl-N-prop-2-enylbenzenaminium; BW284c51; CHEMBL140020; BW-28C51; EBW; 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM; CHEMBL464538; SCHEMBL7449688; GTPL6600; AC1L1B98; BDBM10624; ZAEXMNKDGJNLTA-UHFFFAOYSA-N; ZINC3814201; NCGC00247016-01; 1,5-Bis[4-(allyldimethylaminio)phenyl]pentane-3-one; 1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-one dibromide; 4,4'-(3-oxopentane-1,5-diyl)bis(N,N-dimethyl-N-prop-2-en-1-ylanilinium)
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) 406.6
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C27H38N2O+2
IUPAC Name
[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium
Canonical SMILES
C[N+](C)(CC=C)C1=CC=C(C=C1)CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C
InChI
InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
InChIKey
ZAEXMNKDGJNLTA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1338
ChEBI ID
CHEMBL140020
TTD ID
D0O1QB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [2]
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6600).
2 Cholinesterases: new roles in brain function and in Alzheimer's disease. Neurochem Res. 2003 Apr;28(3-4):515-22.