Details of the Drug

General Information of Drug (ID: DMVXYZL)

• Drug Name: 1,11-bis(pyridinium)-undecane dibromide
• Synonyms: 1,11-bis(pyridinium)-undecane dibromide; CHEMBL430886; SCHEMBL6354341; RCBQYFFDMCXGIU-UHFFFAOYSA-L; N,N'-Undecane-1,11-diyl-bis-pyridinium Dibromide; 1,11-Di(1-Pyridiniumyl)Undecane With Dibromide Ions

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 472.3
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 12
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 2
• Chemical Identifiers:
  Formula: C21H32Br2N2
  IUPAC Name: 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium;dibromide
  Canonical SMILES: C1=CC=[N+](C=C1)CCCCCCCCCCC[N+]2=CC=CC=C2.[Br-].[Br-]
  InChI: InChI=1S/C21H32N2.2BrH/c1(2-4-6-10-16-22-18-12-8-13-19-22)3-5-7-11-17-23-20-14-9-15-21-23;;/h8-9,12-15,18-21H,1-7,10-11,16-17H2;2*1H/q+2;;/p-2
  InChIKey: RCBQYFFDMCXGIU-UHFFFAOYSA-L
• Cross-matching ID:
  PubChem CID: 11351920
  TTD ID: D07YJG

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.