Molecular Details
DICL_CP_0307460
- 5-(2-aminoethyl)-3H-1,3,4-oxadiazol-2-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307460
PubChem CID
Molecular Formula
C4H7N3O2 Molecular Weight
129.119 g/mol
Synonyms/Alias
[CHEMBL456781; 5-(2-aminoethyl)-2;3-dihydro-1;3;4-oxadiazol-2-one; CHEMBL1186275; BDBM50273003; AKOS006350447; EN300-7232027; [5-(2-Amino-ethyl)-3H-[1;3;4]oxadiazol-2-one Hydrochloride]
InChI Key
WNSKGEZANNTPQJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3O2/c5-2-1-3-6-7-4(8)9-3/h1-2,5H2,(H,7,8)
IUPAC Name
5-(2-aminoethyl)-3H-1,3,4-oxadiazol-2-one
CAS Number
1235995-16-0
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
16 16 0 0 0 0 0 0 0 0999 V2000
-0.7145 -0.6191 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4975 0.2699 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9067 -0.109...
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: 7400 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
9
Rotatable Bonds
2
logP
-1.1359
Complexity
29.8821
TPSA (Ų)
84.91
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
1