Molecular Details
DICL_CP_0415339
- 4-[2-methoxy-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_0415339
PubChem CID
Molecular Formula
C19H16F3N3O4S2 Molecular Weight
471.482 g/mol
Synonyms/Alias
[CHEMBL3983724; SCHEMBL15202146; CFWANNDTQNLLHL-UHFFFAOYSA-N; BDBM231435; PD191620; US9346798; 182; 4-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1;3-thiazol-2-yl)-2;3-dihydro-1;4-benzoxazine-7-sulfonami...
InChI Key
CFWANNDTQNLLHL-UHFFFAOYSA-N
InChI
InChI=1S/C19H16F3N3O4S2/c1-28-16-10-12(19(20,21)22)2-4-14(16)25-7-8-29-17-11-13(3-5-15(17)25)31(26,2...
IUPAC Name
4-[2-methoxy-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
-0.5477 2.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 0.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 0...
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: 2000 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
5
logP
4.5018
Complexity
109.8615
TPSA (Ų)
80.76
H-Bond Donors
1
H-Bond Acceptors
7
Ring Count
4