Details of the Drug

General Information of Drug (ID: DMLX0PI)

Drug Name
N,N-dimethyl-4-(pyridin-3-yl)but-3-yn-1-amine
Synonyms CHEMBL150893; N,N-dimethyl-4-(pyridin-3-yl)but-3-yn-1-amine; BDBM50138494; Dimethyl-(4-pyridin-3-yl-but-3-ynyl)-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) 174.24
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C11H14N2
IUPAC Name
N,N-dimethyl-4-pyridin-3-ylbut-3-yn-1-amine
Canonical SMILES
CN(C)CCC#CC1=CN=CC=C1
InChI
InChI=1S/C11H14N2/c1-13(2)9-4-3-6-11-7-5-8-12-10-11/h5,7-8,10H,4,9H2,1-2H3
InChIKey
SGURIVLPISZAAK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44366245
TTD ID
D04HQP

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.