Palonosetron hydrochlorideProduct ingredient for Palonosetron

Name
Palonosetron hydrochloride
Drug Entry
Palonosetron

Palonosetron (INN, trade name Aloxi) is an antagonist of 5-HT3 receptors that is indicated for the prevention and treatment of chemotherapy-induced nausea and vomiting (CINV). It is the most effective of the 5-HT3 antagonists in controlling delayed CINV nausea and vomiting that appear more than 24 hours after the first dose of a course of chemotherapy and is the only drug of its class approved for this use by the U.S. Food and Drug Administration. As of 2008, it is the most recent 5-HT3 antagonist to enter clinical use.

Accession Number
DBSALT001057
Structure
Synonyms
Palonosetron HCl
UNII
23310D4I19
CAS Number
135729-62-3
Weight
Average: 332.87
Monoisotopic: 332.1655411
Chemical Formula
C19H25ClN2O
InChI Key
OLDRWYVIKMSFFB-SSPJITILSA-N
InChI
InChI=1S/C19H24N2O.ClH/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;1H/t15-,17-;/m1./s1
IUPAC Name
(5S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),9(13),10-trien-2-one hydrochloride
SMILES
Cl.[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
ChemSpider
5293509
ChEBI
85157
ChEMBL
CHEMBL1720
Wikipedia
Palonosetron
Predicted Properties
PropertyValueSource
Water Solubility0.464 mg/mLALOGPS
logP2.72ALOGPS
logP2.55Chemaxon
logS-2.8ALOGPS
pKa (Strongest Basic)7.97Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area23.55 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity88.52 m3·mol-1Chemaxon
Polarizability33.9 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon