Molecular Details
DICL_CP_0455855
- 5,16,21,32,36-pentabromo-4,20-dihydroxy-12,25-dinitroso-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0455855
PubChem CID
Molecular Formula
C34H27Br5N4O8 Molecular Weight
1019.13 g/mol
Synonyms/Alias
[BDBM50191286]
InChI Key
UVKXJHANKLBBKZ-UHFFFAOYSA-N
InChI
InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-33(46)25(42-48)12-1...
IUPAC Name
5,16,21,32,36-pentabromo-4,20-dihydroxy-12,25-dinitroso-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
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
78 82 0 0 0 0 0 0 0 0999 V2000
-0.8835 -4.5398 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8362 -3.3650 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 -3.798...
Experimental Data
Activity Data
Target Ion Channel
Ryanodine receptor 2
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: 3200 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
23 ± 1 °C
Test Method
Binding 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
51
Rotatable Bonds
2
logP
8.8811
Complexity
207.747
TPSA (Ų)
175.98
H-Bond Donors
4
H-Bond Acceptors
10
Ring Count
8