Molecular Details
DICL_CP_0318223
- N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0318223
PubChem CID
Molecular Formula
C9H10ClN5O2 Molecular Weight
255.665 g/mol
Synonyms/Alias
[105827-78-9; N-[1-[(6-chloro-3-pyridinyl)methyl]-4;5-dihydroimidazol-2-yl]nitramide; IMIDACLOPRID [MI]; 1-((6-chloro-3-pyridinyl)methyl)-n-nitro-4;5-dihydro-1h-imidazol-2-amine; IMIDACLOPRID [HSDB]; ...
InChI Key
YWTYJOPNNQFBPC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
IUPAC Name
N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CAS Number
105827-78-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
27 28 0 0 0 0 0 0 0 0999 V2000
-1.6644 -1.3823 2.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -2.0260 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 -1.127...
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: 970 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
17
Rotatable Bonds
3
logP
0.6879
Complexity
62.0891
TPSA (Ų)
83.66
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
2