Molecular Details
DICL_CP_0333995
- 3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-6-phenylpyridin-2-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0333995
PubChem CID
Molecular Formula
C19H17N3O2 Molecular Weight
319.364 g/mol
Synonyms/Alias
[CHEMBL421267; SCHEMBL3368456; NQJQVGWIDYVULR-UHFFFAOYSA-N; 3-Aminomethyl-4-benzo[1;3]dioxol-5-yl-6-phenyl-pyridin-2-ylamine]
InChI Key
NQJQVGWIDYVULR-UHFFFAOYSA-N
InChI
InChI=1S/C19H17N3O2/c20-10-15-14(13-6-7-17-18(8-13)24-11-23-17)9-16(22-19(15)21)12-4-2-1-3-5-12/h1-9...
IUPAC Name
3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-6-phenylpyridin-2-amine
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
41 44 0 0 0 0 0 0 0 0999 V2000
5.9470 0.9415 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6211 1.0750 -0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2935 0.729...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: >30000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Flux assay (Thallium ion)
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
3
logP
3.1852
Complexity
93.5358
TPSA (Ų)
83.39
H-Bond Donors
2
H-Bond Acceptors
5
Ring Count
4