Molecular Details
DICL_CP_0309614
- 4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309614
PubChem CID
Molecular Formula
C10H8O3 Molecular Weight
176.171 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
OITSCQTZUMBONU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c1-6-7(4-11)2-3-8-9(6)5-13-10(8)12/h2-4H,5H2,1H3
IUPAC Name
4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
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
13 14 0 0 0 0 0 0 0 0999 V2000
1.4194 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 -0...
Experimental Data
Activity Data
Target Ion Channel
ATP-sensitive inward rectifier potassium channel 1
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 30 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
Thallium Flux Assay
Test Species
HEK293 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
DOI
N/A (Not available)
URL
N/A (Not available)
PMID
N/A (Not available)
Patent
US9718808
Computed Properties
Heavy Atom Count
13
Rotatable Bonds
1
logP
1.4779
Complexity
45.686
TPSA (Ų)
43.37
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
2