Details of the Drug

General Information of Drug (ID: DMMNIRC)

• Drug Name: N-methyl-4-(pyridin-3-yl)but-3-yn-1-amine
• Synonyms: CHEMBL54860; N-methyl-4-(pyridin-3-yl)but-3-yn-1-amine; SCHEMBL3023293; WBAIXNUCEGCLDC-UHFFFAOYSA-N; BDBM50138489; Methyl-(4-pyridin-3-yl-but-3-ynyl)-amine; N-Methyl-4-(3pyridinyl)-3-butyne-1-amine; 1-(3-Pyridinyl)-4-(methylamino)-1-butyne; N-Methyl-4-(3-pyridinyl)-3-butyne-1-amine

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 160.22
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C10H12N2
  IUPAC Name: N-methyl-4-pyridin-3-ylbut-3-yn-1-amine
  Canonical SMILES: CNCCC#CC1=CN=CC=C1
  InChI: InChI=1S/C10H12N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,3,7H2,1H3
  InChIKey: WBAIXNUCEGCLDC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 15860335
  TTD ID: D03SYO

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]

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

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.