Molecular Details
DICL_CP_0315375
- 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0315375
PubChem CID
Molecular Formula
C8H5F3N2OS Molecular Weight
234.202 g/mol
Synonyms/Alias
[riluzole; 1744-22-5; Rilutek; 2-Amino-6-(trifluoromethoxy)benzothiazole; 6-(trifluoromethoxy)benzo[d]thiazol-2-amine; 6-(trifluoromethoxy)-1;3-benzothiazol-2-amine; RP-54274; Riluzolum; Riluzol; 2-am...
InChI Key
FTALBRSUTCGOEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
IUPAC Name
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CAS Number
1744-22-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
20 21 0 0 0 0 0 0 0 0999 V2000
1.1885 -0.9984 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 -1.1571 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1046 -0.522...
Experimental Data
Activity Data
Target Ion Channel
Short transient receptor potential channel 5
Uniprot Accession Number
Function
Activator
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 9200 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Extracellular solution pH 7.4/Intracellular solution pH 7.2
Holding Potential
−100 to 100 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
T-REx-HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
15
Rotatable Bonds
1
logP
2.7771
Complexity
50.7154
TPSA (Ų)
48.14
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
2