Molecular Details
DICL_CP_0321558
- 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0321558
PubChem CID
Molecular Formula
C17H9NO3 Molecular Weight
275.263 g/mol
Synonyms/Alias
[Liriodenine; 475-75-2; Micheline B; Oxoushinsunine; Spermatheridin; Spermatheridine; Oxoushinsunin; Ushinsunine; oxo-; 8H-Benzo[g]-1;3-benzodioxolo[6;5;4-de]quinolin-8-one; Hiriodenine; NSC93681; NSC...
InChI Key
MUMCCPUVOAUBAN-UHFFFAOYSA-N
InChI
InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2
IUPAC Name
3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one
CAS Number
475-75-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
21 25 0 0 0 0 0 0 0 0999 V2000
-3.1216 3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8782 1.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 0...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily KQT member 5
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 7700 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
−100 mV mV
Temperature
22–24 °C
Test Method
Patch-clamping
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
21
Rotatable Bonds
0
logP
3.1749
Complexity
76.7345
TPSA (Ų)
48.42
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
5