Molecular Details
DICL_CP_0449739
- (5S)-5-[4-[(4R)-4-benzyl-3-[(4-tert-butylcyclohexyl)methyl]-2-iminoimidazolidin-1-yl]butyl]-1-(2-pyridin-3-ylethyl)-4,5-dihydroimidazol-2-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0449739
PubChem CID
Molecular Formula
C35H53N7 Molecular Weight
571.858 g/mol
Synonyms/Alias
[CHEMBL3110043; BDBM50446500]
InChI Key
XDQXQLGRBQNRHS-VJUQQTGUSA-N
InChI
InChI=1S/C35H53N7/c1-35(2,3)30-16-14-29(15-17-30)25-42-32(22-27-10-5-4-6-11-27)26-40(34(42)37)20-8-7...
IUPAC Name
(5S)-5-[4-[(4R)-4-benzyl-3-[(4-tert-butylcyclohexyl)methyl]-2-iminoimidazolidin-1-yl]butyl]-1-(2-pyridin-3-ylethyl)-4,5-dihydroimidazol-2-amine
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
95 99 0 0 0 0 0 0 0 0999 V2000
-6.3493 3.7265 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5047 2.7792 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0450 3.218...
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: 9062 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
Binding assay ([3H] epibatidine)
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
42
Rotatable Bonds
12
logP
5.8095
Complexity
173.6181
TPSA (Ų)
84.84
H-Bond Donors
2
H-Bond Acceptors
5
Ring Count
5