Molecular Details
DICL_CP_0310831
- (1R,9R)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310831
PubChem CID
Molecular Formula
C11H14N2O Molecular Weight
190.246 g/mol
Synonyms/Alias
[Tabex (TN); (-)-Cytisine; Cytisine-(-); (1R;5R)-1;2;3;4;5;6-HEXAHYDRO-8H-1;5-METHANOPYRIDO[1;2-A][1;5]DIAZOCIN-8-ONE; SR-01000597582; MFCD00136048; ChEMBL_66244; CHEMBL47039; SCHEMBL8310138; (1R;9R)-...
InChI Key
ANJTVLIZGCUXLD-RKDXNWHRSA-N
InChI
InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9-/m1/s1
IUPAC Name
(1R,9R)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CAS Number
485-35-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
28 30 0 0 0 0 0 0 0 0999 V2000
-0.3671 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 -1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 -0.725...
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: 190 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Not mention
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
0
logP
0.555
Complexity
54.4197
TPSA (Ų)
34.03
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
3