tropisetron   Click here for help

GtoPdb Ligand ID: 260

Synonyms: ICF 205-930 | ICS 205930 | Navoban® | tropisteron
Approved drug PDB Ligand
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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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+
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel