Molecular Details
DICL_CP_0412956
- 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0412956
PubChem CID
Molecular Formula
C19H13F3N4O3S2 Molecular Weight
466.466 g/mol
Synonyms/Alias
[4-(2-cyano-4-(trifluoromethyl)phenyl)-N-(thiazol-2-yl)-3;4-dihydro-2H-benzo[b][1;4]oxazine-7-sulfonamide; CHEMBL3906169; SCHEMBL15201460; BDBM231302; PD191699; US9346798; 49]
InChI Key
BWLXHOXMMNBFPO-UHFFFAOYSA-N
InChI
InChI=1S/C19H13F3N4O3S2/c20-19(21,22)13-1-3-15(12(9-13)11-23)26-6-7-29-17-10-14(2-4-16(17)26)31(27,2...
IUPAC Name
4-[2-cyano-4-(trifluoromethyl)phenyl]-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
31 34 0 0 0 0 0 0 0 0999 V2000
1.6211 -2.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3847 -3.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 -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: 1500 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
31
Rotatable Bonds
4
logP
4.3649
Complexity
108.0245
TPSA (Ų)
95.32
H-Bond Donors
1
H-Bond Acceptors
7
Ring Count
4