Molecular Details
DICL_CP_0333049
- N-[(4-hydroxyphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0333049
PubChem CID
Molecular Formula
C15H12N2O4S Molecular Weight
316.338 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
IPAXQJYDJZNAFF-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N2O4S/c18-11-4-2-10(3-5-11)16-15(22)17-14(19)9-1-6-12-13(7-9)21-8-20-12/h1-7,18H,8H2,...
IUPAC Name
N-[(4-hydroxyphenyl)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
34 36 0 0 0 0 0 0 0 0999 V2000
-7.7126 -0.1289 0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3552 -0.2487 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3960 0.394...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 5
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 27560 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
22
Rotatable Bonds
2
logP
2.2477
Complexity
84.3587
TPSA (Ų)
79.82
H-Bond Donors
3
H-Bond Acceptors
5
Ring Count
3