Details of the Drug

General Information of Drug (ID: DMWC7QE)

• Drug Name: 1,9-bis(pyridinium)-nonane dibromide
• Synonyms: 1,9-bis(pyridinium)-nonane dibromide; CHEMBL105742; SCHEMBL3591238; UOOOOWOODBZUKX-UHFFFAOYSA-L; N,N'-Nonane-1,9-diyl-bis-pyridinium Dibromide; 1,9-Di(1-Pyridiniumyl)Nonane With Dibromide Ions

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 444.2
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 10
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 2
• Chemical Identifiers:
  Formula: C19H28Br2N2
  IUPAC Name: 1-(9-pyridin-1-ium-1-ylnonyl)pyridin-1-ium;dibromide
  Canonical SMILES: C1=CC=[N+](C=C1)CCCCCCCCC[N+]2=CC=CC=C2.[Br-].[Br-]
  InChI: InChI=1S/C19H28N2.2BrH/c1(2-4-8-14-20-16-10-6-11-17-20)3-5-9-15-21-18-12-7-13-19-21;;/h6-7,10-13,16-19H,1-5,8-9,14-15H2;2*1H/q+2;;/p-2
  InChIKey: UOOOOWOODBZUKX-UHFFFAOYSA-L
• Cross-matching ID:
  PubChem CID: 11408144
  TTD ID: D0L5QJ

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 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

References

• [1] Preparation and in vitro screening of symmetrical bispyridinium cholinesterase inhibitors bearing different connecting linkage-initial study for My... Bioorg Med Chem Lett. 2010 Mar 1;20(5):1763-6.