Molecular Details
DICL_CP_0312848
- 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0312848
PubChem CID
Molecular Formula
C9H11ClN4 Molecular Weight
210.668 g/mol
Synonyms/Alias
[Desnitro-imidacloprid; 115970-17-7; desnitroimidacloprid; WT3F2K5PF2; (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine; 1-[(6-chloropyridin-3-yl)methyl]-4;5-dihydroimidazol-2-amine; UNII-WT3...
InChI Key
UEQZFAGVRGWPDK-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)
IUPAC Name
1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine
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
25 26 0 0 0 0 0 0 0 0999 V2000
-2.3608 -1.8844 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 -1.2356 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1600 0.092...
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: 2.2 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
0.8653
Complexity
56.1464
TPSA (Ų)
54.51
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
2