Molecular Details
DICL_CP_0315670
- 1-benzo[b][1]benzazepin-11-ylethanone
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0315670
PubChem CID
Molecular Formula
C16H13NO Molecular Weight
235.286 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
OSQPHLCMJMVXLB-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO/c1-12(18)17-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)17/h2-11H,1H3
IUPAC Name
1-benzo[b][1]benzazepin-11-ylethanone
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
31 33 0 0 0 0 0 0 0 0999 V2000
-1.5811 -2.4980 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 -2.0675 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 -2.802...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 4
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: >100000 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
23 ℃
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay (Calcium ion)
Test Species
1321 N1 astrocytoma cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
0
logP
3.855
Complexity
74.632
TPSA (Ų)
20.31
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
3