Molecular Details
DICL_CP_0429571
- 2-nitro-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0429571
PubChem CID
Molecular Formula
C21H23F3N4O5S Molecular Weight
500.499 g/mol
Synonyms/Alias
[RN-9893; 1803003-68-0; N-(4-((4-Isopropylpiperazin-1-yl)sulfonyl)phenyl)-2-nitro-4-(trifluoromethyl)benzamide; CHEMBL3613642; SCHEMBL23880292; GTPL10304; KORKKQLDGMHNKO-UHFFFAOYSA-N; DTXSID801336747;...
InChI Key
KORKKQLDGMHNKO-UHFFFAOYSA-N
InChI
InChI=1S/C21H23F3N4O5S/c1-14(2)26-9-11-27(12-10-26)34(32,33)17-6-4-16(5-7-17)25-20(29)18-8-3-15(21(2...
IUPAC Name
2-nitro-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide
CAS Number
1803003-68-0
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
57 59 0 0 0 0 0 0 0 0999 V2000
-7.0707 -1.4087 1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5682 -1.2116 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8039 -1.233...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily V member 4
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 57 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
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
34
Rotatable Bonds
6
logP
3.5806
Complexity
117.9614
TPSA (Ų)
112.86
H-Bond Donors
1
H-Bond Acceptors
6
Ring Count
3