Details of the Drug

General Information of Drug (ID: DM4PWDJ)

Drug Name
CMI-489
Synonyms
CMI-489; CHEMBL291498; HLNPMOXPJPCMLY-UHFFFAOYSA-N; N-methylepibatidine; N-methyl Epibatidine; SCHEMBL10105083; 222/224 N-Methyl-Epibatidine; BDBM50079453; 7-Methyl-2-(6-chloro-3-pyridyl)-7-azabicyclo[2.2.1]heptane; 2-(6-Chloro-pyridin-3-yl)-7-methyl-7-aza-bicyclo[2.2.1]heptane
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) 222.71
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H15ClN2
IUPAC Name
2-(6-chloropyridin-3-yl)-7-methyl-7-azabicyclo[2.2.1]heptane
Canonical SMILES
CN1C2CCC1C(C2)C3=CN=C(C=C3)Cl
InChI
InChI=1S/C12H15ClN2/c1-15-9-3-4-11(15)10(6-9)8-2-5-12(13)14-7-8/h2,5,7,9-11H,3-4,6H2,1H3
InChIKey
HLNPMOXPJPCMLY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11601009
TTD ID
D0P9ED

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 nicotinic acetylcholine receptor binding properties of bridged and fused ring analogues of epibatidine. J Med Chem. 2007 Dec 13;50(25):6383-91.