Molecular Details
DICL_CP_0409685
- 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0409685
PubChem CID
Molecular Formula
C20H14F3N5O3S Molecular Weight
461.425 g/mol
Synonyms/Alias
[4-(2-cyano-4-(trifluoromethyl)phenyl)-N-(pyrimidin-4-yl)-3;4-dihydro-2H-benzo[b][1;4]oxazine-7-sulfonamide; CHEMBL3928121; SCHEMBL15201696; BDBM231342; PD190526; US9346798; 89]
InChI Key
UIMPCHDIZWNKAO-UHFFFAOYSA-N
InChI
InChI=1S/C20H14F3N5O3S/c21-20(22,23)14-1-3-16(13(9-14)11-24)28-7-8-31-18-10-15(2-4-17(18)28)32(29,30...
IUPAC Name
4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-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
1.8785 -2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 -3.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7126 -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: 4600 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
3.6984
Complexity
107.9425
TPSA (Ų)
108.21
H-Bond Donors
1
H-Bond Acceptors
7
Ring Count
4