Molecular Details
DICL_CP_0313878
- 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0313878
PubChem CID
Molecular Formula
C12H16N2O2 Molecular Weight
220.272 g/mol
Synonyms/Alias
[Eltoprazine; 98224-03-4; 98206-09-8; 1-(2;3-Dihydrobenzo[b][1;4]dioxin-5-yl)piperazine; 1-(2;3-Dihydro-benzo[1;4]dioxin-5-yl)-piperazine; Eltoprazine [INN]; 1-(2;3-dihydro-1;4-benzodioxin-5-yl)pipera...
InChI Key
WVLHGCRWEHCIOT-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2
IUPAC Name
1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
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
32 34 0 0 0 0 0 0 0 0999 V2000
2.9899 -0.8492 1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 0.3924 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 0.073...
Experimental Data
Activity Data
Target Ion Channel
Calcium release-activated Calcium channel protein 1
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: >10000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.6
Holding Potential
Not specified
Temperature
Not mention
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
16
Rotatable Bonds
1
logP
0.8674
Complexity
62.5147
TPSA (Ų)
33.73
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
3