Molecular Details
DICL_CP_0314525
- methyl 9H-pyrido[3,4-b]indole-3-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314525
PubChem CID
Molecular Formula
C13H10N2O2 Molecular Weight
226.235 g/mol
Synonyms/Alias
[beta-CCM; 69954-48-9; beta-Carboline-3-carboxylic acid methyl ester; Methyl beta-carboline-3-carboxylate; methyl 9H-pyrido[3;4-b]indole-3-carboxylate; 3-Carbomethoxy-beta-carboline; CHEMBL268191; CHE...
InChI Key
UKHFPVCOXBJPIN-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3
IUPAC Name
methyl 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
17 19 0 0 0 0 0 0 0 0999 V2000
-6.0142 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7040 0.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 -0...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-1beta-1gamma-2
Uniprot Accession Number
Function
Modulator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 0.78 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
37 °C
Test Method
Binding assay
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Benzodiazepine binding site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
17
Rotatable Bonds
1
logP
2.5027
Complexity
64.9392
TPSA (Ų)
54.98
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
3