Details of the Drug

General Information of Drug (ID: DMHP9WV)

• Drug Name: HOMOEPIBATIDINE
• Synonyms: homoepibatidine; CHEMBL94427; CHEMBL535389; BDBM50194073; BDBM50194070
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 222.71
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C12H15ClN2
  IUPAC Name: 6-(6-chloropyridin-3-yl)-8-azabicyclo[3.2.1]octane
  Canonical SMILES: C1CC2CC(C(C1)N2)C3=CN=C(C=C3)Cl
  InChI: InChI=1S/C12H15ClN2/c13-12-5-4-8(7-14-12)10-6-9-2-1-3-11(10)15-9/h4-5,7,9-11,15H,1-3,6H2
  InChIKey: GDSORCYTZJIZHU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44327552
  TTD ID: D0C9KD

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]
Neuronal acetylcholine receptor beta-4 (CHRNB4)	TTTVAFQ	ACHB4_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neuronal acetylcholine receptor beta-4 (CHRNB4)	DTT	CHRNB4	8.30E-01	9.66E-03	0.06
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] Epibatidine isomers and analogues: structure-activity relationships. Bioorg Med Chem Lett. 2006 Nov 1;16(21):5493-7.