Molecular Details
DICL_CP_0385336
- 4-(4-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0385336
PubChem CID
Molecular Formula
C18H16FN3O4S2 Molecular Weight
421.475 g/mol
Synonyms/Alias
[CHEMBL3922625; SCHEMBL15201970; BDBM231403; PD191702; US9346798; 150]
InChI Key
IVDUSXLIMOPNIQ-UHFFFAOYSA-N
InChI
InChI=1S/C18H16FN3O4S2/c1-25-16-10-12(19)2-4-14(16)22-7-8-26-17-11-13(3-5-15(17)22)28(23,24)21-18-20...
IUPAC Name
4-(4-fluoro-2-methoxyphenyl)-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
28 31 0 0 0 0 0 0 0 0999 V2000
-0.7653 2.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 1...
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: >30000 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
28
Rotatable Bonds
5
logP
3.6221
Complexity
104.8175
TPSA (Ų)
80.76
H-Bond Donors
1
H-Bond Acceptors
7
Ring Count
4