Molecular Details
DICL_CP_0338655
- 1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0338655
PubChem CID
Molecular Formula
C11H7Cl2N3O3S Molecular Weight
332.168 g/mol
Synonyms/Alias
[DFP00173; 672286-03-2; N-(2;6-dichlorophenyl)-N-(5-nitro-3-thienyl)urea; 1-(2;6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea; MLS000851390; CHEMBL1442132; DTXSID701329723; HMS2783C13; DFP00173?; AKOS...
InChI Key
AATXXTHMITUAOJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H7Cl2N3O3S/c12-7-2-1-3-8(13)10(7)15-11(17)14-6-4-9(16(18)19)20-5-6/h1-5H,(H2,14,15,17)
IUPAC Name
1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea
CAS Number
672286-03-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
27 28 0 0 0 0 0 0 0 0999 V2000
-4.5952 -1.6228 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 -0.8029 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0868 0.063...
Experimental Data
Activity Data
Target Ion Channel
Aquaporin-9
Uniprot Accession Number
Function
Inactive
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
No effect
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Not mention
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
20
Rotatable Bonds
3
logP
4.6071
Complexity
80.0768
TPSA (Ų)
84.27
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
2