Molecular Details
DICL_CP_0314692
- 3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-imine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314692
PubChem CID
Molecular Formula
C9H10ClN3S Molecular Weight
227.72 g/mol
Synonyms/Alias
[descyanothiacloprid; 120868-67-9; 3-[(6-chloropyridin-3-yl)methyl]-1;3-thiazolidin-2-imine; CHEMBL71046; SCHEMBL1556829; WJLMZDWUGGHQEH-UHFFFAOYSA-N; DTXSID001349617; BDBM50472282; 3-(2-Chloro-5-pyri...
InChI Key
WJLMZDWUGGHQEH-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClN3S/c10-8-2-1-7(5-12-8)6-13-3-4-14-9(13)11/h1-2,5,11H,3-4,6H2
IUPAC Name
3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-imine
CAS Number
111988-49-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
24 25 0 0 0 0 0 0 0 0999 V2000
-2.3196 -0.6985 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2567 -0.3799 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 1.398...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-4/beta-2
Uniprot Accession Number
Function
Antagonist
Species
Gallus gallus (Chicken)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 1.2 nM
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] Nicotine)
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
14
Rotatable Bonds
2
logP
2.2186
Complexity
59.8417
TPSA (Ų)
39.98
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2