Molecular Details
DICL_CP_0422158
- 4-[2-cyano-4-(trifluoromethyl)phenyl]-5-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0422158
PubChem CID
Molecular Formula
C19H12F4N4O3S2 Molecular Weight
484.456 g/mol
Synonyms/Alias
[4-(2-cyano-4-(trifluoromethyl)phenyl)-5-fluoro-N-(thiazol-2-yl)-3;4-dihydro-2H-benzo[b][1;4]oxazine-7-sulfonamide; CHEMBL3948638; SCHEMBL15201924; BDBM231471; PD191701; US9346798; 218]
InChI Key
UZISDSQSQIPNGM-UHFFFAOYSA-N
InChI
InChI=1S/C19H12F4N4O3S2/c20-14-8-13(32(28,29)26-18-25-3-6-31-18)9-16-17(14)27(4-5-30-16)15-2-1-12(19...
IUPAC Name
4-[2-cyano-4-(trifluoromethyl)phenyl]-5-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
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
32 35 0 0 0 0 0 0 0 0999 V2000
1.5717 -2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 -3.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 -3...
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: 650 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
unknown
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
32
Rotatable Bonds
4
logP
4.504
Complexity
107.9825
TPSA (Ų)
95.32
H-Bond Donors
1
H-Bond Acceptors
7
Ring Count
4