Molecular Details
DICL_CP_0325098
- 1-(1,3-dihydroisoindol-2-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0325098
PubChem CID
Molecular Formula
C18H14N2O2 Molecular Weight
290.322 g/mol
Synonyms/Alias
[CHEMBL31796; BDBM50089770; 1-(1;3-Dihydro-isoindol-2-yl)-2-(1H-indol-3-yl)-ethane-1;2-dione]
InChI Key
XDUPLYSGJVWGTM-UHFFFAOYSA-N
InChI
InChI=1S/C18H14N2O2/c21-17(15-9-19-16-8-4-3-7-14(15)16)18(22)20-10-12-5-1-2-6-13(12)11-20/h1-9,19H,1...
IUPAC Name
1-(1,3-dihydroisoindol-2-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
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
36 39 0 0 0 0 0 0 0 0999 V2000
-2.2791 0.3204 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 0.3628 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 1.004...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2
Uniprot Accession Number
Function
Antagonist
Species
Bos taurus (Bovine)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 224 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 ([3H] Ro15-1788)
Test Species
Bovine cerebral cortex
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
2
logP
2.893
Complexity
83.3252
TPSA (Ų)
53.17
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
4