Molecular Details
DICL_CP_0323653
- [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0323653
PubChem CID
Molecular Formula
C17H20N2O2 Molecular Weight
284.359 g/mol
Synonyms/Alias
[tropisetron; 89565-68-4; Tropisetronum; Novaban; [(1R;5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate; Navoban; Tropisteron; ICS 205930; Tropisetron (INN); (3-endo)-8-methyl-8-aza...
InChI Key
ZNRGQMMCGHDTEI-FUNVUKJBSA-N
InChI
InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18...
IUPAC Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CAS Number
89565-68-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
21 24 0 0 0 0 0 0 0 0999 V2000
-2.8363 -0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4837 -0.0495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 -0...
Experimental Data
Activity Data
Target Ion Channel
Glycine receptor subunit alpha-1/beta
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 255000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−40 mV mV
Temperature
19–22 °C
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
URL
N/A (Not available)
PMID
Patent
N/A (Not available)
Computed Properties
Heavy Atom Count
21
Rotatable Bonds
2
logP
2.9499
Complexity
81.3092
TPSA (Ų)
45.33
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
4