Molecular Details
DICL_CP_0316233
- ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316233
PubChem CID
Molecular Formula
C14H12N2O2 Molecular Weight
240.262 g/mol
Synonyms/Alias
[74214-62-3; Ethyl beta-carboline-3-carboxylate; Ethyl 9H-pyrido[3;4-b]indole-3-carboxylate; beta-CCE; beta-Carboline-3-carboxylic acid ethyl ester; Ethyl 9H-pyrido(3;4-b)indole-3-carboxylate; Beta CC...
InChI Key
KOVRZNUMIKACTB-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
IUPAC Name
ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CAS Number
74214-62-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
30 32 0 0 0 0 0 0 0 0999 V2000
-5.1546 1.0583 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5070 -0.2171 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 -0.271...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-4beta-3/gamma-2s
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 693 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
4 °C
Test Method
Binding assay
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Benzodiazepine binding site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
2
logP
2.8928
Complexity
69.5562
TPSA (Ų)
54.98
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
3