Details of the Drug

General Information of Drug (ID: DMJB1KL)

Drug Name

3-[2-(N,N,N-trimethylammonium)ethoxy]pyridine

Synonyms

CHEMBL345732; BDBM50135703; 3-[2-(Trimethylaminio)ethoxy]pyridine; Trimethyl-[2-(pyridin-3-yloxy)-ethyl]-ammonium

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): 0

Molecular Weight (mw)

181.25

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C10H17N2O+
IUPAC Name: trimethyl(2-pyridin-3-yloxyethyl)azanium
Canonical SMILES: C[N+](C)(C)CCOC1=CN=CC=C1
InChI: InChI=1S/C10H17N2O/c1-12(2,3)7-8-13-10-5-4-6-11-9-10/h4-6,9H,7-8H2,1-3H3/q+1
InChIKey: WBRKKKJHXQZXEM-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuronal acetylcholine receptor alpha-4 (CHRNA4)	TT4H1MQ	ACHA4_HUMAN	Inhibitor	[1]
Neuronal acetylcholine receptor beta-2 (CHRNB2)	TT5KPZR	ACHB2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Neuronal acetylcholine receptor beta-2 (CHRNB2)	DTT	CHRNB2	7.10E-08	-0.15	-0.85
Neuronal acetylcholine receptor alpha-4 (CHRNA4)	DTT	CHRNA4	3.51E-10	-0.15	-0.61

Molecular Expression Atlas (MEA)

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References

1	Aryloxyethylamines: binding at alpha7 nicotinic acetylcholine receptors. Bioorg Med Chem Lett. 2006 Aug 15;16(16):4283-6.