Molecular Details
DICL_CP_0395956
- 3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0395956
PubChem CID
Molecular Formula
C20H15N5O3S2 Molecular Weight
437.506 g/mol
Synonyms/Alias
[1235397-05-3; PF-04856264; 3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1;3-thiazol-2-yl)benzenesulfonamide; 3-Cyano-4-[2-(1-methyl-1H-pyrazol-5-yl)phenoxy]-N-2-thiazolyl-benzenesulfonamide; 3-cyan...
InChI Key
MKSKJVIBSRUWSZ-UHFFFAOYSA-N
InChI
InChI=1S/C20H15N5O3S2/c1-25-17(8-9-23-25)16-4-2-3-5-19(16)28-18-7-6-15(12-14(18)13-21)30(26,27)24-20...
IUPAC Name
3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CAS Number
1235397-05-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
45 48 0 0 0 0 0 0 0 0999 V2000
-3.3507 0.3989 -2.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2788 0.1580 -1.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1336 0.520...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 9 subunit alpha
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
IC50: 4200 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
−125 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
VSDIV
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
30
Rotatable Bonds
6
logP
4.0084
Complexity
112.7975
TPSA (Ų)
109.9
H-Bond Donors
1
H-Bond Acceptors
8
Ring Count
4