Molecular Details
DICL_CP_0307346
- 5-(aminomethyl)-3H-1,3,4-oxadiazol-2-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307346
PubChem CID
Molecular Formula
C3H5N3O2 Molecular Weight
115.092 g/mol
Synonyms/Alias
[5-(aminomethyl)-2;3-dihydro-1;3;4-oxadiazol-2-one; 1046203-47-7; CHEMBL454608; SCHEMBL523928; CHEMBL1186218; SCHEMBL19580748; BGFKDHCRDPQSGH-UHFFFAOYSA-N; BDBM50273002; AKOS006338490; 5-aminomethyl-3...
InChI Key
BGFKDHCRDPQSGH-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N3O2/c4-1-2-5-6-3(7)8-2/h1,4H2,(H,6,7)
IUPAC Name
5-(aminomethyl)-3H-1,3,4-oxadiazol-2-one
CAS Number
2166023-31-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
13 13 0 0 0 0 0 0 0 0999 V2000
-1.5103 0.1474 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 -0.0180 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5875 -1.210...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-6
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 1100 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.3
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
GABA Binding Site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
8
Rotatable Bonds
1
logP
-1.1784
Complexity
25.0151
TPSA (Ų)
84.91
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
1