Molecular Details
DICL_CP_0325156
- benzo[b][1]benzazepin-11-yl(pyrrolidin-1-yl)methanone
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0325156
PubChem CID
Molecular Formula
C19H18N2O Molecular Weight
290.366 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
NDGTWBCNSNJJBQ-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N2O/c22-19(20-13-5-6-14-20)21-17-9-3-1-7-15(17)11-12-16-8-2-4-10-18(16)21/h1-4,7-12H,...
IUPAC Name
benzo[b][1]benzazepin-11-yl(pyrrolidin-1-yl)methanone
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
40 43 0 0 0 0 0 0 0 0999 V2000
1.6160 2.0280 -0.8647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 0.9372 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1127 0.088...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 4
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 69300 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
22
Rotatable Bonds
0
logP
4.5243
Complexity
90.154
TPSA (Ų)
23.55
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
4