Molecular Details
DICL_CP_0000007
- 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0000007
PubChem CID
Molecular Formula
C20H23N3O3S Molecular Weight
385.146 g/mol
Synonyms/Alias
3;4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide|3;4-dimethoxy-N-[[4-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]benzamide|MLS000566856|Oprea1_539485|CHEMBL1348733|CHEBI:105758|HMS25...
InChI Key
CTTNARFRMBYYMU-UHFFFAOYSA-N
InChI
InChI=1S/C20H23N3O3S/c1-25-17-10-5-14(13-18(17)26-2)19(24)22-20(27)21-15-6-8-16(9-7-15)23-11-3-4-12-...
IUPAC Name
3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
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
50 52 0 0 0 0 0 0 0 0999 V2000
6.6029 -1.4448 -5.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3242 -1.8226 -4.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2289 -1...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
11.34560% inhibition at 1uM
Experimental Conditions
pH
pH 7.4
Holding Potential
−70 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Chinese hamster ovary (CHO) cells
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
5
logP
4.1
Complexity
505
TPSA (Ų)
94.9
H-Bond Donors
2
H-Bond Acceptors
5
Ring Count
3