Molecular Details
DICL_CP_0372549
- 2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0372549
PubChem CID
Molecular Formula
C14H13F2N5O3S2 Molecular Weight
401.42 g/mol
Synonyms/Alias
['CHEMBL4644497'; 'BDBM50543814']
InChI Key
RUZRQWYTSWEZCR-UHFFFAOYSA-N
InChI
InChI=1S/C14H13F2N5O3S2/c1-21-9(2-4-18-21)3-5-24-12-6-11(16)13(7-10(12)15)26(22,23)20-14-17-8-19-25-...
IUPAC Name
2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
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
39 41 0 0 0 0 0 0 0 0999 V2000
-3.8516 2.2541 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 1.6069 0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9613 0.280...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 5 subunit alpha/beta-1/beta-2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: >100000 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 7.3
Holding Potential
−80 to 20 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Homo sapiens embryo kidney 293 (HEK293) cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
26
Rotatable Bonds
7
logP
1.9721
Complexity
89.4825
TPSA (Ų)
99
H-Bond Donors
1
H-Bond Acceptors
8
Ring Count
3