Molecular Details
DICL_CP_0369867
- 1-(1-benzylspiro[2H-indole-3,3-pyrrolidine]-1-yl)etha;oxalic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0369867
PubChem CID
Molecular Formula
C22H24N2O5 Molecular Weight
396.443 g/mol
Synonyms/Alias
[CHEMBL3274624; 64158-06-1; 1-Acetyl-1-benzylspiro(indoline-3;3-pyrrolidine) oxalate; Spiro(indoline-3;3-pyrrolidine); 1-acetyl-1-benzyl-; oxalate; 1-Acetyl-1;2-dihydro-1-phenylmethylspiro(3H-indole-3...
InChI Key
DBXQICQBPRJRJP-UHFFFAOYSA-N
InChI
InChI=1S/C20H22N2O.C2H2O4/c1-16(23)22-15-20(18-9-5-6-10-19(18)22)11-12-21(14-20)13-17-7-3-2-4-8-17;3...
IUPAC Name
1-(1-benzylspiro[2H-indole-3,3-pyrrolidine]-1-yl)etha;oxalic acid
CAS Number
64158-06-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
53 55 0 0 0 0 0 0 0 0999 V2000
-4.7437 2.5222 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5234 2.5458 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 3.647...
Experimental Data
Activity Data
Target Ion Channel
Glycine receptor subunit alpha-1
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: 31000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay ([3H] Strychnine)
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
29
Rotatable Bonds
2
logP
2.3524
Complexity
107.7546
TPSA (Ų)
98.15
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
4