Basic Molecular Information

Basic Information

DICL ID
DICL_CP_0308998
PubChem CID
Molecular Formula
C9H11NO2
Molecular Weight
165.192 g/mol
Synonyms/Alias
[benzocaine; Ethyl 4-aminobenzoate; 94-09-7; Ethyl aminobenzoate; Ethyl p-aminobenzoate; Parathesin; Norcaine; Americaine; Anaesthesin; Anesthesin; Parathesine; 4-Aminobenzoic acid ethyl ester; Amben ...
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
151909-88-5

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
-4.0352 0.2870 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 -0.8779 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 -0.585...

Experimental Data

Activity Data

Target Ion Channel
Sodium channel protein type 9 subunit alpha
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 133000 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
−140 mV mV
Temperature
22–24 °C
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)

Binding Information

Binding Site
Extracellular domain
Binding Site Residue
Not specified

Disease Information

Related Disease
Not specified

References

URL
N/A (Not available)
PMID
Patent
N/A (Not available)

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
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