Details of the Drug

General Information of Drug (ID: DM41C8E)

Drug Name

N,N-dimethyl(pyridin-3-yl)methanamine

Synonyms

Dimethyl-pyridin-3-ylmethyl-amine; 2055-21-2; N,N-Dimethyl-1-(pyridin-3-yl)methanamine; CHEMBL331904; N,N-dimethyl-3-Pyridinemethanamine; 3-Pyridinemethanamine, N,N-dimethyl-; N,N-dimethyl(pyridin-3-yl)methanamine; AC1OK4VN; 3-pyridylmethyl dimethylamine; 3-Pyridinylmethyldimethylamine; SCHEMBL3460939; dimethyl(pyridin-3-ylmethyl)amine; MolPort-000-165-254; ZINC4716433; BDBM50119559; AKOS009071365; N,N-dimethyl-1-pyridin-3-ylmethanamine; DB-066238

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)

136.19

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C8H12N2
IUPAC Name: N,N-dimethyl-1-pyridin-3-ylmethanamine
Canonical SMILES: CN(C)CC1=CN=CC=C1
InChI: InChI=1S/C8H12N2/c1-10(2)7-8-4-3-5-9-6-8/h3-6H,7H2,1-2H3
InChIKey: SLZCOYDOFRTTHF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 7330459
TTD ID: D0UX5M

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)

MIA Detail

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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)

MEA Detail

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References

1	Synthesis and analgesic activity of secondary amine analogues of pyridylmethylamine and positional isomeric analogues of ABT-594. Bioorg Med Chem Lett. 2006 Apr 1;16(7):2013-6.