Molecular Details
DICL_CP_0351285
- 5-bromo-4-hydroxy-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaen-11-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0351285
PubChem CID
Molecular Formula
C17H16BrNO3 Molecular Weight
362.223 g/mol
Synonyms/Alias
[CHEMBL210076; BDBM50475844]
InChI Key
ZDPNXGGQOSNLLU-UHFFFAOYSA-N
InChI
InChI=1S/C17H16BrNO3/c18-14-9-12-7-8-19-16(20)6-3-11-1-4-13(5-2-11)22-15(10-12)17(14)21/h1-2,4-5,9-1...
IUPAC Name
5-bromo-4-hydroxy-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaen-11-one
CAS Number
907602-46-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
38 40 0 0 0 0 0 0 0 0999 V2000
-3.4568 0.0254 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 1.2632 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 1.920...
Experimental Data
Activity Data
Target Ion Channel
Ryanodine receptor 1
Uniprot Accession Number
Function
Inhibitor
Species
Oryctolagus cuniculus (Rabbit)
IC50
IC50: >10000 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 7.1
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
Not specified
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
3.5519
Complexity
87.3575
TPSA (Ų)
58.56
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
4