Molecular Details
DICL_CP_0316210
- 5-bromo-2,2-dimethyl-5-nitro-1,3-dioxane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316210
PubChem CID
Molecular Formula
C6H10BrNO4 Molecular Weight
240.053 g/mol
Synonyms/Alias
[CHEMBL408488; 60766-57-6; 5-bromo-2;2-dimethyl-5-nitro-1;3-dioxane; SCHEMBL10447506; DTXSID10547158; JPAOVDVRWCPYCH-UHFFFAOYSA-N; BDBM50375409; PD119493; 2;2-dimethyl-5-nitro-5-bromo-1;3-dioxane; 5-b...
InChI Key
JPAOVDVRWCPYCH-UHFFFAOYSA-N
InChI
InChI=1S/C6H10BrNO4/c1-5(2)11-3-6(7,4-12-5)8(9)10/h3-4H2,1-2H3
IUPAC Name
5-bromo-2,2-dimethyl-5-nitro-1,3-dioxane
CAS Number
60766-57-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
12 12 0 0 0 0 0 0 0 0999 V2000
3.3356 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 -1...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily A member 1
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 4300 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.6
Holding Potential
−80 mV mV
Temperature
22 ± 1 °C
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
12
Rotatable Bonds
1
logP
1.1372
Complexity
44.6354
TPSA (Ų)
61.6
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
1