Molecular Details
DICL_CP_0313971
- N-(2-methylphenyl)-2-(propylamino)propanamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0313971
PubChem CID
Molecular Formula
C13H20N2O Molecular Weight
220.316 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
MVFGUOIZUNYYSO-UHFFFAOYSA-N
InChI
InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)
IUPAC Name
N-(2-methylphenyl)-2-(propylamino)propanamide
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
36 36 0 0 0 0 0 0 0 0999 V2000
4.4581 0.3573 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3880 1.3028 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1309 0.548...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 1/2/3 subunit alpha
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 54000 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
Not specified
Temperature
37 ℃
Test Method
Binding assay ([3H] BTX-B )
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
5
logP
2.3216
Complexity
67.5644
TPSA (Ų)
41.13
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
1