palonosetron   Click here for help

GtoPdb Ligand ID: 7486

Synonyms: Aloxi® | aurothioglucose | RS-25259-197
Approved drug PDB Ligand
palonosetron is an approved drug (FDA (2003), EMA (2009))
Compound class: Synthetic organic
Comment: Palonosetron is a 'serton' family drug, that is a serotonin 5-HT3 antagonist. Most setrons are antiemetics, apart from alosetron and cilansetron, which are irritable bowel syndrome therapeutics. Setrons are the most widely prescribed antiemetic drugs used in the management of chemotherapy-induced nausea and vomiting (CINV).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 23.55
Molecular weight 296.19
XLogP 2.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1N(CC2c3c1cccc3CCC2)C1CN2CCC1CC2
Isomeric SMILES O=C1N(C[C@@H]2c3c1cccc3CCC2)[C@@H]1CN2CCC1CC2
InChI InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
InChI Key CPZBLNMUGSZIPR-NVXWUHKLSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2003), EMA (2009))
IUPAC Name Click here for help
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
International Nonproprietary Names Click here for help
INN number INN
7407 palonosetron
Synonyms Click here for help
Aloxi® | aurothioglucose | RS-25259-197
Database Links Click here for help
CAS Registry No. 135729-61-2
ChEMBL Ligand CHEMBL1189679
DrugBank Ligand DB00377
DrugCentral Ligand 2046
GtoPdb PubChem SID 187051789
PubChem CID 6337614
RCSB PDB Ligand O7B
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Wikipedia Palonosetron