Molecular Details
DICL_CP_0356668
- (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_0356668
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
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 1295 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
Room Temperature
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