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
Structure
3D MOL 2D MOL
#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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.