Palonosetron HCl - 10mM in Water , Serotonin 3a (5-HT3a) receptor antagonist, CAS No.135729-62-3, Serotonin 3a (5-HT3a) receptor antagonist

CAS: 135729-62-3 Cat. No.: P421357 Molecular Weight: 332.87 EC Number: 680-630-6

GRADE & PURITY 10mM in Water

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

lonosetron HCl is a 5-HT3 antagonist used in the prevention and treatment of chemotherapy-induced nausea and vomiting.
A serotonin 5-HT3 receptor antagonist

Specifications

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

10mM in Water

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: C1CC2CN(C(=O)C3=CC=CC(=C23)C1)C4CN5CCC4CC5.Cl
• 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
• InChIKey: OLDRWYVIKMSFFB-SSPJITILSA-N
• 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
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

U2OS (164939 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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HEK-293T (167025 Activities)

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mustela putorius furo (1007 Activities)

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Canis familiaris (36305 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Htr3a Serotonin 3 (5-HT3) receptor (1834 Activities)

Discover Target: Htr3a

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Heat sensitive
• Specific Rotation[α]: -89° (C=1,CHCl3)
• Melt Point(°C): 307 °C(dec.)
• Molecular Weight: 332.900 g/mol
• 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

XLogP3