Molecular Details
DICL_CP_0307612
- (6S,7aS)-2,3,5,6,7,7a-hexahydro-1H-indol-6-ol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307612
PubChem CID
Molecular Formula
C8H13NO Molecular Weight
139.198 g/mol
Synonyms/Alias
[CHEMBL3318901; BDBM50497828]
InChI Key
QCYHIXPXLMQQAK-YUMQZZPRSA-N
InChI
InChI=1S/C8H13NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1,7-10H,2-5H2/t7-,8-/m0/s1
IUPAC Name
(6S,7aS)-2,3,5,6,7,7a-hexahydro-1H-indol-6-ol
CAS Number
476-28-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
23 24 0 0 0 0 0 0 0 0999 V2000
1.8785 0.9258 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 -0.3607 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6010 -1.359...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-4/beta-2
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: >300000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay ([3H] epibatidine)
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
10
Rotatable Bonds
0
logP
0.4294
Complexity
39.7315
TPSA (Ų)
32.26
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
2