tropisetron   

GtoPdb Ligand ID: 260

Synonyms: ICF 205-930 | ICS 205930 | Navoban® | tropisteron
tropisetron is an approved drug
Compound class: Synthetic organic
Comment: There is some ambiguity in the literature as to the exact stereochemistry of tropisetron. The structure shown here matches the INN-assigned structure and is the same as the the ChEBI and ChEMBL entries linked to above. There is no exact match in PubChem for the structure shown here.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 45.33
Molecular weight 284.15
XLogP 3.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2c1cccc2
Isomeric SMILES CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccc2
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/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
InChI Key ZNRGQMMCGHDTEI-ITGUQSILSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
International Nonproprietary Names
INN number INN
6535 tropisetron
Synonyms
ICF 205-930 | ICS 205930 | Navoban® | tropisteron
Database Links
CAS Registry No. 89565-68-4 (source: Scifinder)
ChEBI CHEBI:32269
ChEMBL Ligand CHEMBL56564
DrugCentral Ligand 2775
GtoPdb PubChem SID 135651284
PubChem CID 656665
RCSB PDB Ligand TKT
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Wikipedia Tropisetron