Molecular Details
DICL_CP_0356669
- (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0356669
PubChem CID
Molecular Formula
C22H30NO4+ Molecular Weight
372.485 g/mol
Synonyms/Alias
[N-Me-laudanosine; N-methyl-laudanosine; CHEMBL215370; CHEMBL1182154; BDBM50199404; 1-(3;4-Dimethoxy-benzyl)-6;7-dimethoxy-2;2-dimethyl-1;2;3;4-tetrahydro-isoquinolinium iodide; 1-(3;4-Dimethoxy-benzy...
InChI Key
RVBHVIRGZXRPRX-SFHVURJKSA-N
InChI
InChI=1S/C22H30NO4/c1-23(2)10-9-16-13-21(26-5)22(27-6)14-17(16)18(23)11-15-7-8-19(24-3)20(12-15)25-4...
IUPAC Name
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
CAS Number
64228-81-5
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
1.3951 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 -1.6366 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-0.5115 -2...
Experimental Data
Activity Data
Target Ion Channel
Small conductance calcium activated potassium channel protein 1/2/3
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 1300 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
6
logP
3.6373
Complexity
106.2164
TPSA (Ų)
36.92
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
3