Details of the Drug

General Information of Drug (ID: DMMKSGL)

Drug Name

N-ethyl-N-methyl-4-(pyridin-3-yl)but-3-yn-1-amine

Synonyms

CHEMBL150948; N-ethyl-N-methyl-4-(pyridin-3-yl)but-3-yn-1-amine; BDBM50138487; 1-(3-Pyridinyl)-4-(methylethylamino)-1-butyne

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)

188.27

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H16N2
IUPAC Name: N-ethyl-N-methyl-4-pyridin-3-ylbut-3-yn-1-amine
Canonical SMILES: CCN(C)CCC#CC1=CN=CC=C1
InChI: InChI=1S/C12H16N2/c1-3-14(2)10-5-4-7-12-8-6-9-13-11-12/h6,8-9,11H,3,5,10H2,1-2H3
InChIKey: DGPGTYZUJIIMAU-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	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.