Molecular Details
DICL_CP_0317968
- propyl 9H-pyrido[3,4-b]indole-3-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0317968
PubChem CID
Molecular Formula
C15H14N2O2 Molecular Weight
254.289 g/mol
Synonyms/Alias
[76808-18-9; propyl beta-carboline-3-carboxylate; beta-Carboline-3-carboxylic acid propyl ester; propyl 9H-pyrido[3;4-b]indole-3-carboxylate; Beta CCP; beta-Ccp; 9H-Pyrido[3;4-b]indole-3-carboxylicaci...
InChI Key
WGRVAGIQTHEEQW-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N2O2/c1-2-7-19-15(18)13-8-11-10-5-3-4-6-12(10)17-14(11)9-16-13/h3-6,8-9,17H,2,7H2,1H3
IUPAC Name
propyl 9H-pyrido[3,4-b]indole-3-carboxylate
CAS Number
76808-18-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
33 35 0 0 0 0 0 0 0 0999 V2000
-5.9704 -0.8250 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4484 -0.7836 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9701 0.516...
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: 922 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
19
Rotatable Bonds
3
logP
3.2829
Complexity
74.1732
TPSA (Ų)
54.98
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
3