Molecular Details
DICL_CP_0313954
- [(4R)-2-amino-3-(2-pyridin-3-ylethyl)-45-dihydroimidazol-4-yl]methanol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0313954
PubChem CID
Molecular Formula
C11H16N4O Molecular Weight
220.276 g/mol
Synonyms/Alias
[CHEMBL4071277; nAChR antagonist AP-211; SCHEMBL22027455; GLXC-21053; AP-211; BDBM50246823; (R)-(2-Imino-3-(2-(pyridin-3-yl)ethyl)imidazolidin-4-yl)methanol]
InChI Key
YPNOTFAUEIKCKT-SNVBAGLBSA-N
InChI
InChI=1S/C11H16N4O/c12-11-14-7-10(8-16)15(11)5-3-9-2-1-4-13-6-9/h1-2,4,6,10,16H,3,5,7-8H2,(H2,12,14)...
IUPAC Name
[(4R)-2-amino-3-(2-pyridin-3-ylethyl)-45-dihydroimidazol-4-yl]methanol
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
32 33 0 0 0 0 0 0 0 0999 V2000
-3.4128 1.0546 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 0.5042 -0.8438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3865 0.004...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-3/alpha-5/beta-4
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 957 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
HEK cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
16
Rotatable Bonds
4
logP
-0.3847
Complexity
62.0102
TPSA (Ų)
74.74
H-Bond Donors
2
H-Bond Acceptors
5
Ring Count
2