Details of the Drug

General Information of Drug (ID: DMHP9WV)

Drug Name
HOMOEPIBATIDINE
Synonyms homoepibatidine; CHEMBL94427; CHEMBL535389; BDBM50194073; BDBM50194070
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) 2.5
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
ChEBI ID
CHEMBL94427
TTD ID
D0C9KD
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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]
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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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Epibatidine isomers and analogues: structure-activity relationships. Bioorg Med Chem Lett. 2006 Nov 1;16(21):5493-7.