Molecular Details
DICL_CP_0324095
- 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0324095
PubChem CID
Molecular Formula
C17H16ClNO Molecular Weight
285.774 g/mol
Synonyms/Alias
['Asenapine'; '65576-45-6'; 'Asenapine-d3'; 'CHEBI:71255'; '5-chloro-2-methyl-2;3;3a;12b-tetrahydrodibenzo[2;3:6;7]oxepino[4;5-c]pyrrole'; '15801...
InChI Key
VSWBSWWIRNCQIJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10...
IUPAC Name
9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CAS Number
65576-45-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
36 39 0 0 0 0 0 0 0 0999 V2000
-3.8764 -1.3649 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 -0.8361 -0.8033 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5068 -1.747...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 10 subunit alpha
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 630 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °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
20
Rotatable Bonds
0
logP
4.2585
Complexity
80.947
TPSA (Ų)
12.47
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
4