Molecular Details
DICL_CP_0327800
- 2-(6-iodopyridin-3-yl)-7-azabicyclo[2.2.1]heptane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0327800
PubChem CID
Molecular Formula
C11H13IN2 Molecular Weight
300.143 g/mol
Synonyms/Alias
[CHEMBL54586; Epibatidine-I;(+/-); SCHEMBL13596309; BDBM50100712; 2-(6-Iodo-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane]
InChI Key
HFZMLKBIAFLYRM-UHFFFAOYSA-N
InChI
InChI=1S/C11H13IN2/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
IUPAC Name
2-(6-iodopyridin-3-yl)-7-azabicyclo[2.2.1]heptane
CAS Number
193551-03-0
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
27 29 0 0 0 0 0 0 0 0999 V2000
-2.9939 0.7616 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 -0.7195 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 -0.685...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha-9
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 6.5 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
22 °C
Test Method
Binding assay ([125I] alpha-Bungarotoxin)
Test Species
Rattus norvegicus adrenal gland
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
(±)-[3H]epibatidine
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
14
Rotatable Bonds
1
logP
2.2941
Complexity
64.2577
TPSA (Ų)
24.92
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
3