Molecular Details
DICL_CP_0308141
- (3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308141
PubChem CID
Molecular Formula
C9H17NO Molecular Weight
155.241 g/mol
Synonyms/Alias
[CHEMBL3318892; BDBM50497826]
InChI Key
RKOCDJXFGLQLOC-CIUDSAMLSA-N
InChI
InChI=1S/C9H17NO/c1-10-5-4-7-2-3-8(11)6-9(7)10/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1
IUPAC Name
(3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol
CAS Number
6271-21-2
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
-2.6114 -1.4020 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 -0.5179 -0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2407 0.846...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit beta-2
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: >300000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
HEK293T cell (Homo sapiens embryonic kidney 293T cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
11
Rotatable Bonds
0
logP
0.8515
Complexity
44.3828
TPSA (Ų)
23.47
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
2