Molecular Details
DICL_CP_0348588
- (E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0348588
PubChem CID
Molecular Formula
C17H14BrN3O Molecular Weight
356.223 g/mol
Synonyms/Alias
[WP1066; 857064-38-1; (S;E)-3-(6-Bromopyridin-2-yl)-2-cyano-N-(1-phenylethyl)acrylamide; WP 1066; WP-1066; wp1066STAT Inhibitor III; 63V8AIE65T; (E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenyleth...
InChI Key
VFUAJMPDXIRPKO-LQELWAHVSA-N
InChI
InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(...
IUPAC Name
(E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
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
36 37 0 0 0 0 0 0 0 0999 V2000
2.1971 -1.8520 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 -0.4162 1.7504 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8095 0.580...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily A member 3
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: 3200 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 7.4
Holding Potential
Not mention mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
HEK293T cell (Homo sapiens embryonic kidney 293T cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
4
logP
3.6285
Complexity
88.5267
TPSA (Ų)
65.78
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2