Molecular Details
DICL_CP_0346206
- (E)-2-((methylsulfonyl)methyl)-N-(1-(5-methylthiophen-2-yl)ethylidene)benzohydrazide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0346206
PubChem CID
N/A (Not available)
Molecular Formula
C16H18N2O3S2 Molecular Weight
350.465 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
AWGPNVZTEKBXLN-SFQUDFHCSA-N
InChI
InChI=1S/C16H18N2O3S2/c1-11-8-9-15(22-11)12(2)17-18-16(19)14-7-5-4-6-13(14)10-23(3,20)21/h4-9H,10H2,...
IUPAC Name
(E)-2-((methylsulfonyl)methyl)-N-(1-(5-methylthiophen-2-yl)ethylidene)benzohydrazide
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
41 42 0 0 0 0 0 0 0 0999 V2000
0.1683 0.1460 -2.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 -0.6383 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0116 -1.015...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 5
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
46% inhibition at 50 μM
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
astrocytoma 1321N1 cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Treatment of Pain and Inflammation
References
Computed Properties
Heavy Atom Count
23
Rotatable Bonds
5
logP
2.7551
Complexity
93.723
TPSA (Ų)
75.6
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
2