Molecular Details
DICL_CP_0343893
- (1R)-1-((7R,10bR)-4,7-dimethyl-2,3,4,5,6,7-hexahydro-5a,10b-prop[1]enobenzofuro[5,4-f][1,4]oxazepin-13-yl)ethyl acetate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0343893
PubChem CID
N/A (Not available)
Molecular Formula
C20H27NO4 Molecular Weight
345.439 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
XFEYNJPJZXFSDR-TZDBDIPLSA-N
InChI
InChI=1S/C20H27NO4/c1-13-11-19-12-21(4)8-10-24-20(19,17-6-9-23-18(13)17)7-5-16(19)14(2)25-15(3)22/h5...
IUPAC Name
(1R)-1-((7R,10bR)-4,7-dimethyl-2,3,4,5,6,7-hexahydro-5a,10b-prop[1]enobenzofuro[5,4-f][1,4]oxazepin-13-yl)ethyl acetate
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
52 55 0 0 0 0 0 0 0 0999 V2000
5.1695 -1.5770 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 -1.6022 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1399 -2.624...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 4 subunit alpha
Uniprot Accession Number
Function
Inactive
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
< 5% block at 1mM
Experimental Conditions
pH
pH 7.4
Holding Potential
−100 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
25
Rotatable Bonds
2
logP
3.2122
Complexity
93.228
TPSA (Ų)
51.91
H-Bond Donors
0
H-Bond Acceptors
5
Ring Count
4