Molecular Details
DICL_CP_0309827
- 1-(2,6-dimethylphenoxy)propan-2-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309827
PubChem CID
Molecular Formula
C11H17NO Molecular Weight
179.263 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
VLPIATFUUWWMKC-UHFFFAOYSA-N
InChI
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
IUPAC Name
1-(2,6-dimethylphenoxy)propan-2-amine
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
30 30 0 0 0 0 0 0 0 0999 V2000
3.7017 0.1659 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6571 -0.2514 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8770 0.447...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 1/2/3 subunit alpha
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 22700 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 ([3H] BTX-B )
Test Species
rat cerebral cortex
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
for the treatment of stroke
References
Computed Properties
Heavy Atom Count
13
Rotatable Bonds
3
logP
2.0294
Complexity
55.0604
TPSA (Ų)
35.25
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
1