Details of the Drug

General Information of Drug (ID: DMTG8D0)

Drug Name

6'-methylepibatidine

Synonyms

CHEMBL235261; 6'-methylepibatidine; 6''-methylepibatidine; SCHEMBL6359134

Indication

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

2.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H15ClN2
IUPAC Name: 2-(6-chloro-2-methylpyridin-3-yl)-7-azabicyclo[2.2.1]heptane
Canonical SMILES: CC1=C(C=CC(=N1)Cl)C2CC3CCC2N3
InChI: InChI=1S/C12H15ClN2/c1-7-9(3-5-12(13)14-7)10-6-8-2-4-11(10)15-8/h3,5,8,10-11,15H,2,4,6H2,1H3
InChIKey: CEIOZCMVGWULLM-UHFFFAOYSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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)

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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.