Palonosetron
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
Molecular Identity
Palonosetron
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
PubChem CID: 6337614
Palonosetron is an organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as a serotonergic antagonist and an antiemetic. It is an organic heterotricyclic compound, an azabicycloalkane and a delta-lactam. It is a conjugate base of a palonosetron(1+).
2D Structure
Properties
C19H24N2O
Molecular Formula
296.40
Molecular Weight
g/mol
296.1889
Exact Mass
Da
2.8
XLogP
Drug-like (Lipinski: < 5)
23.6
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
2
H-Bond Acceptors
456
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Palonosetron135729-61-2(-)-Palonosetron2-QhbiqoPalonosetronumPalonosetron, (3as, 3s)-(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one5D06587D6RNSC-743769CHEBI:851612-(1-Azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benz(de)isoquinolin-1-one(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one1H-Benz(de)isoquinolin-1-one, 2-(1-azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-, (S-(R*,R*))-RS-25233-198RS-25259-198
Data from PubChem (NCBI)
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Drug Network
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