Molecular Details
DICL_CP_0342046
- 12-butyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0342046
PubChem CID
Molecular Formula
C19H21FN4O Molecular Weight
340.402 g/mol
Synonyms/Alias
[CHEMBL147379; SCHEMBL7327203; RXKQKYXTPQRLBB-UHFFFAOYSA-N; BDBM50120788; 8-Butyl-2-(2-fluoro-phenyl)-6;7;8;9-tetrahydro-5H-1;3a;5;8-tetraaza-cyclopenta[a]naphthalen-4-one; 9-n-Butyl-2-(2-fluorophenyl...
InChI Key
RXKQKYXTPQRLBB-UHFFFAOYSA-N
InChI
InChI=1S/C19H21FN4O/c1-2-3-9-23-10-8-16-14(11-23)18-21-17(12-24(18)19(25)22-16)13-6-4-5-7-15(13)20/h...
IUPAC Name
12-butyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
46 49 0 0 0 0 0 0 0 0999 V2000
-5.2647 -1.9444 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7206 -0.7470 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5658 -1.161...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-1
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 258 nM
Ki
N/A (Not available)
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
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
25
Rotatable Bonds
4
logP
2.9869
Complexity
95.0957
TPSA (Ų)
53.4
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
4