Details of the Drug

General Information of Drug (ID: DMUJ18K)

Drug Name
(3-Bromo-propyl)-trimethyl-ammonium
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 261
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 3
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 1
Chemical Identifiers
Formula
C6H15Br2N
IUPAC Name
3-bromopropyl(trimethyl)azanium;bromide
Canonical SMILES
C[N+](C)(C)CCCBr.[Br-]
InChI
InChI=1S/C6H15BrN.BrH/c1-8(2,3)6-4-5-7;/h4-6H2,1-3H3;1H/q+1;/p-1
InChIKey
NNZGNZHUGJAKKT-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
151145
CAS Number
3779-42-8
TTD ID
D00RLO

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]
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 Structure-based alignment and comparative molecular field analysis of acetylcholinesterase inhibitors. J Med Chem. 1996 Dec 20;39(26):5064-71.