Molecular Details
DICL_CP_0318027
- 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0318027
PubChem CID
Molecular Formula
C10H11ClN4O2 Molecular Weight
254.677 g/mol
Synonyms/Alias
[CHEMBL1391421; 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine; 2-Chloro-5-{[(2e)-2-(Nitromethylidene)imidazolidin-1-Yl]methyl}pyridine; 101336-63-4; Pyridine; 2-chloro-5-[[2-...
InChI Key
ALNDHUQPXHHNON-JXMROGBWSA-N
InChI
InChI=1S/C10H11ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2/b10-7+
IUPAC Name
2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
CAS Number
101336-63-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
28 29 0 0 0 0 0 0 0 0999 V2000
-2.3297 -1.9001 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2062 -1.1367 -1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7539 -0.108...
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: 60 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
1.2158
Complexity
62.7371
TPSA (Ų)
71.3
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
2