Molecular Details
DICL_CP_0343742
- N-[(4-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0343742
PubChem CID
Molecular Formula
C15H11N3O5S Molecular Weight
345.336 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
OTVIWYGIKNJZKP-UHFFFAOYSA-N
InChI
InChI=1S/C15H11N3O5S/c19-14(9-1-6-12-13(7-9)23-8-22-12)17-15(24)16-10-2-4-11(5-3-10)18(20)21/h1-7H,8...
IUPAC Name
N-[(4-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
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
35 37 0 0 0 0 0 0 0 0999 V2000
7.6419 -1.2306 1.2553 O 0 0 0 0 0 1 0 0 0 0 0 0
7.1875 -0.0890 0.6354 N 0 0 0 0 0 4 0 0 0 0 0 0
7.9943 0.839...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 5
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 1651 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
Not specified
Temperature
Room Temperature
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay (Calcium ion)
Test Species
HEK-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
24
Rotatable Bonds
3
logP
2.4503
Complexity
89.3483
TPSA (Ų)
102.73
H-Bond Donors
2
H-Bond Acceptors
6
Ring Count
3