Molecular Details
DICL_CP_0390453
- 4-(4-cyano-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_0390453
PubChem CID
Molecular Formula
C19H16N4O4S2 Molecular Weight
428.495 g/mol
Synonyms/Alias
[CHEMBL3963432; SCHEMBL15201465; BDBM231434; PD191700; US9346798; 181]
InChI Key
BCCZTFIOURKUIO-UHFFFAOYSA-N
InChI
InChI=1S/C19H16N4O4S2/c1-26-17-10-13(12-20)2-4-15(17)23-7-8-27-18-11-14(3-5-16(18)23)29(24,25)22-19-...
IUPAC Name
4-(4-cyano-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
29 32 0 0 0 0 0 0 0 0999 V2000
-0.7673 2.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 1.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7996 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: 14000 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
29
Rotatable Bonds
5
logP
3.3547
Complexity
109.5745
TPSA (Ų)
104.55
H-Bond Donors
1
H-Bond Acceptors
8
Ring Count
4