Molecular Details
DICL_CP_0308096
- (6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308096
PubChem CID
Molecular Formula
C9H15NO Molecular Weight
153.225 g/mol
Synonyms/Alias
[CHEMBL3318902; BDBM50497831]
InChI Key
PSNWFVNLPKHQQL-IUCAKERBSA-N
InChI
InChI=1S/C9H15NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2,8-10H,3-6H2,1H3/t8-,9-/m0/s1
IUPAC Name
(6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole
CAS Number
24585-19-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
26 27 0 0 0 0 0 0 0 0999 V2000
3.7095 0.5035 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 -0.1581 0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 -0.281...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit beta-2
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 100000 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
1
logP
1.0835
Complexity
44.5217
TPSA (Ų)
21.26
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
2