Details of the Drug

General Information of Drug (ID: DM6VCI3)

Drug Name

1,10-bis(pyridinium)-decane dibromide

Synonyms

P.M. 458; 1,1'-Decamethylenebis(pyridinium bromide); NSC 36864; 6266-40-6; G.L. 110; CHEMBL225689; 1-[10-(pyridin-1-ium-1-yl)decyl]pyridin-1-ium dibromide; Pyridinium, 1,1'-decamethylenebis-, dibromide; 1,10-bis(pyridinium)-decane dibromide; AC1L46P1; MolPort-023-233-174; 1,10-bis(pyridinium)decane dibromide; AKOS033332200; MCULE-1765937122; NE55775; LS-132391; 1,1'-decane-1,10-diyldipyridinium dibromide; Z1424831827; 1-(10-pyridin-1-ium-1-yldecyl)pyridin-1-ium dibromide

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

458.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

11

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C20H30Br2N2
IUPAC Name: 1-(10-pyridin-1-ium-1-yldecyl)pyridin-1-ium;dibromide
Canonical SMILES: C1=CC=[N+](C=C1)CCCCCCCCCC[N+]2=CC=CC=C2.[Br-].[Br-]
InChI: InChI=1S/C20H30N2.2BrH/c1(3-5-9-15-21-17-11-7-12-18-21)2-4-6-10-16-22-19-13-8-14-20-22;;/h7-8,11-14,17-20H,1-6,9-10,15-16H2;2*1H/q+2;;/p-2
InChIKey: XZZPVHYTBRRMNM-UHFFFAOYSA-L

Cross-matching ID

PubChem CID: 201563
CAS Number: 6266-40-6
TTD ID: D0Z6WU

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.