Details of the Drug

General Information of Drug (ID: DMAGZD8)

Drug Name
Epibatidine
Synonyms
( inverted exclamation markA)-Epibatidine; CHEMBL298517; (1S,2S,4R)-Epibatidine; CMI 477; 152378-30-8; 148152-66-3; (1S-exo)-2-(6-Chloro-3-pyridinyl)-7-azabicyclo(2.2.1)heptane; 7-Azabicyclo(2.2.1)heptane, 2-(6-chloro-3-pyridinyl)-, (1S-exo)-; (-)-1-epidatidine; Tocris-0684; SCHEMBL316977; (1S,2S,4R)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane; GTPL5348; CMI 488; ZINC967913; BDBM50143320
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) 208.69
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C11H13ClN2
IUPAC Name
(1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane
Canonical SMILES
C1C[C@@H]2[C@H](C[C@H]1N2)C3=CN=C(C=C3)Cl
InChI
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
InChIKey
NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Cross-matching ID
PubChem CID
854023
ChEBI ID
CHEMBL298826
CAS Number
140111-52-0
UNII
M6K314F1XX
DrugBank ID
DB07720
TTD ID
D0O5EZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nicotinic acetylcholine receptor (nAChR) TTJSZTB NOUNIPROTAC Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5348).
2 The potential of subtype-selective neuronal nicotinic acetylcholine receptor agonists as therapeutic agents. Life Sci. 1998;62(17-18):1601-6.