Molecular Details
DICL_CP_0308999
- ethyl 4-aminobenzoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308999
PubChem CID
Molecular Formula
C9H11NO2 Molecular Weight
165.192 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
BLFLLBZGZJTVJG-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
IUPAC Name
ethyl 4-aminobenzoate
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
23 23 0 0 0 0 0 0 0 0999 V2000
-3.9759 0.4641 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2349 1.1968 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 1.026...
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: 910000 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
12
Rotatable Bonds
2
logP
1.4455
Complexity
46.8109
TPSA (Ų)
52.32
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
1