Molecular Details
DICL_CP_0314347
- (E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314347
PubChem CID
Molecular Formula
C15H12O2 Molecular Weight
224.259 g/mol
Synonyms/Alias
[4-Hydroxychalcone; 20426-12-4; 38239-55-3; 4-hydroxy chalcone; 2-Propen-1-one; 3-(4-hydroxyphenyl)-1-phenyl-; (E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one; (2E)-3-(4-hydroxyphenyl)-1-phenylprop-2-...
InChI Key
PWWCDTYUYPOAIU-DHZHZOJOSA-N
InChI
InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+
IUPAC Name
(E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CAS Number
77307-50-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
29 30 0 0 0 0 0 0 0 0999 V2000
-5.2723 0.1623 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1090 0.5851 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 0.143...
Experimental Data
Activity Data
Target Ion Channel
Cystic fibrosis transmembrane conductance regulator (Chloride channel)
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 16880 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
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
T84 cell
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
17
Rotatable Bonds
3
logP
3.2883
Complexity
67.9133
TPSA (Ų)
37.3
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
2