Molecular Details
DICL_CP_0344480
- 5-chloro-1-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0344480
PubChem CID
Molecular Formula
C20H25ClNO2+ Molecular Weight
346.878 g/mol
Synonyms/Alias
[CHEMBL427162; BDBM50475207]
InChI Key
QXLBOXZJSUKEDU-UHFFFAOYSA-N
InChI
InChI=1S/C20H25ClNO2/c1-22(2)11-10-15-16(6-5-7-17(15)21)18(22)12-14-8-9-19(23-3)20(13-14)24-4/h5-9,1...
IUPAC Name
5-chloro-1-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
49 51 0 0 0 0 0 0 0 0999 V2000
-0.8089 -0.9990 -2.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 0.0809 -1.9501 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.7700 1.132...
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
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 7600 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
24
Rotatable Bonds
4
logP
4.2735
Complexity
98.1224
TPSA (Ų)
18.46
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
3