Molecular Details
DICL_CP_0314529
- methyl 9H-pyrido[3,4-b]indole-3-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314529
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
27 29 0 0 0 0 0 0 0 0999 V2000
5.6137 0.6118 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 0.8598 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 0.046...
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: 640 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
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