Details of the Drug

General Information of Drug (ID: DMXS43P)

• Drug Name: N-methyl-2-(pyridin-3-yloxy)ethanamine
• Synonyms: CHEMBL112221; 228272-00-2; N-methyl-2-(pyridin-3-yloxy)ethanamine; SCHEMBL7101352; CTK0J6067; DTXSID50430732; HKLZABNBARUZMN-UHFFFAOYSA-N; Methyl(2-(3-pyridyloxy)ethyl)amine; BDBM50120586; Methyl 2-(3-pyridinyloxy)ethylamine; AKOS011738046; N-methyl-2-(pyridin-3-yloxy)ethanaminium; Methyl-[2-(pyridin-3-yloxy)-ethyl]-amine; Ethanamine, N-methyl-2-(3-pyridinyloxy)-

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); 152.19
  Logarithm of the Partition Coefficient (xlogp); 0.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C8H12N2O
  IUPAC Name: N-methyl-2-pyridin-3-yloxyethanamine
  Canonical SMILES: CNCCOC1=CN=CC=C1
  InChI: InChI=1S/C8H12N2O/c1-9-5-6-11-8-3-2-4-10-7-8/h2-4,7,9H,5-6H2,1H3
  InChIKey: HKLZABNBARUZMN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9793858
  CAS Number: 228272-00-2
  TTD ID: D03FEV

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.