Molecular Details
DICL_CP_0309077
- cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)metha
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309077
PubChem CID
Molecular Formula
C9H14N2O Molecular Weight
166.224 g/mol
Synonyms/Alias
[CHEMBL3329528; SCHEMBL1977802; BDBM50498051; SB17153; TJ-314049; 1310717-02-2]
InChI Key
HBRLNTBOOKFZCC-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2O/c12-9(6-1-2-6)11-4-7-3-8(5-11)10-7/h6-8,10H,1-5H2
IUPAC Name
cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)metha
CAS Number
1310717-02-2
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
2.9160 0.4049 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 -0.0180 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1970 0.603...
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
EC50: 80 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Not mention
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
4