Molecular Details
DICL_CP_0307310
- 5-(aminomethyl)-1,2-oxazol-3-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307310
PubChem CID
Molecular Formula
C4H6N2O2 Molecular Weight
114.104 g/mol
Synonyms/Alias
[muscimol; 2763-96-4; Agarin; Pantherine; Agarine; 3(2H)-Isoxazolone; 5-(aminomethyl)-; 5-Aminomethyl-3-hydroxyisoxazole; 3-Hydroxy-5-aminomethylisoxazole; Pantherin; 5-(Aminomethyl)-3(2H)-isoxazolone...
InChI Key
ZJQHPWUVQPJPQT-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)
IUPAC Name
5-(aminomethyl)-1,2-oxazol-3-one
CAS Number
2763-96-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
14 14 0 0 0 0 0 0 0 0999 V2000
-0.7869 0.0229 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0321 -0.2768 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 -0.311...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-2
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
Kd: 4 nM
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
20 °C
Test Method
Binding assay ([3H ] muscimol)
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
8
Rotatable Bonds
1
logP
-0.5734
Complexity
27.2201
TPSA (Ų)
72.02
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
1