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Palonosetron HCl - ≥99%, high purity , Serotonin 3a (5-HT3a) receptor antagonist, CAS No.135729-62-3, Serotonin 3a (5-HT3a) receptor antagonist
Highly potent and high affinity 5-HT3antagonist
Basic Description
Synonyms
Aloxi (TN) | o-Cresol, 4,4'-cyclohexylidenedi- | Palonosetron hydrochloride (Aloxi) | (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride | OLDRWYVIKMSFFB-SSPJITILSA-N | UNII-23310D4I19 | Tox21_1124
Specifications & Purity
≥99%
Biochemical and Physiological Mechanisms
Highly potent and high affinity 5-HT3antagonist (IC50= 0.24 nM for 5-HT3A; pKi= 10.4). Displays a slow dissociation rate. Inhibits 5-HT-induced enhancement of cellular response tosubstance P in vitro. Inhibitscisplatin-induced enhancement of substance P r
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
ANTAGONIST
Mechanism of action
Serotonin 3a (5-HT3a) receptor antagonist
Product Description
lonosetron HCl is a 5-HT3 antagonist used in the prevention and treatment of chemotherapy-induced nausea and vomiting.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Subclass
Isoquinolones and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Isoquinolones and derivatives
Alternative Parents
Tetralins Tetrahydroisoquinolines Quinuclidines Piperidines Tertiary carboxylic acid amides Trialkylamines Lactams Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isoquinolone - Tetrahydroisoquinoline - Tetralin - Quinuclidine - Piperidine - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
External Descriptors
hydrochloride
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504764360
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504764360
IUPAC Name
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
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
InChIKey
OLDRWYVIKMSFFB-SSPJITILSA-N
Smiles
C1CC2CN(C(=O)C3=CC=CC(=C23)C1)C4CN5CCC4CC5.Cl
Isomeric SMILES
C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@@H]4CN5CCC4CC5.Cl
Alternate CAS
135729-61-2
Molecular Weight
332.87
Reaxy-Rn
14938612
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14938612&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solvent:water, Max Conc. mg/mL: 33.29, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 3.33, Max Conc. mM: 10
Sensitivity
Heat sensitive
Specific Rotation[α]
-89° (C=1,CHCl3)
Melt Point(°C)
307 °C(dec.)
Molecular Weight
332.900 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
332.166 Da
Monoisotopic Mass
332.166 Da
Topological Polar Surface Area
23.600 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
456.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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F1511083