Molecular Details
DICL_CP_0395954
- 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_0395954
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
30 33 0 0 0 0 0 0 0 0999 V2000
7.4052 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1850 -1.7120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7620 -1...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 5 subunit alpha
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
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
pH 7.4
Holding Potential
−125 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
HEK295 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