Palonosetron HCl - ≥99% , Serotonin 3a (5-HT3a) receptor antagonist, CAS No.135729-62-3, Serotonin 3a (5-HT3a) receptor antagonist

CAS: 135729-62-3 Cat. No.: P129744 Peso molecular: 332.87 Número EC: 680-630-6

GRADE & PURITY ≥99%

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 2-8°C

Shipped In

Wet ice

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Mecanismo de acción

Serotonin 3a (5-HT3a) receptor antagonist

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504764360
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764360
• Sonrisas canónicas: 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
• Isómeros SMILES: C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@@H]4CN5CCC4CC5.Cl
• CAS alternativo: 135729-61-2
• Peso molecular: 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
    • Clase Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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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Objetivos asociados (no humanos)

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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: Htr3a

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:water, Max Conc. mg/mL: 33.29, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 3.33, Max Conc. mM: 10
• Sensibilidad: Heat sensitive
• Rotación específica [α]: -89° (C=1,CHCl3)
• Punto de fusión (°C): 307 °C(dec.)
• Peso molecular: 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