Molecular Details
DICL_CP_0309080
- cyclopropyl(2,5-diazabicyclo[2.2.1]heptan-2-yl)metha
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309080
PubChem CID
Molecular Formula
C9H14N2O Molecular Weight
166.224 g/mol
Synonyms/Alias
[CHEMBL3329526; BDBM50498043; 2;5-diazabicyclo[2.2.1]heptan-2-yl(cyclopropyl)metha]
InChI Key
NLJJDGMMYFQBFJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2O/c12-9(6-1-2-6)11-5-7-3-8(11)4-10-7/h6-8,10H,1-5H2
IUPAC Name
cyclopropyl(2,5-diazabicyclo[2.2.1]heptan-2-yl)metha
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
26 28 0 0 0 0 0 0 0 0999 V2000
-3.6050 0.0418 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7322 1.0140 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2206 0.399...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-2/beta-3
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 10000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
25 °C
Test Method
Binding assay ([3H] epibatidine)
Test Species
SH-EP1 cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
12
Rotatable Bonds
1
logP
-0.0309
Complexity
44.6327
TPSA (Ų)
32.34
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
3