Palbociclib isethionate - 10mM in Water , CAS No.827022-33-3

CAS: 827022-33-3 Cat. No.: P426140 Fórmula: C₂₄H₂₉N₇O₂·C₂H₆O₄S Peso molecular: 573.66 Número EC: 804-556-2

GRADE & PURITY 10mM in Water

Synonyms

tert-butoxycarbonyl homopiperazine | 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one 2-hydroxyethanesulfonate | SCHEMBL9885062 | Palbociclib (PD0332991) Isethionate | 827022-33-3 (isethionate) | PS

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Palbociclib (PD0332991) Isethionate is a highly selective inhibitor of CDK4/6 with IC50 of 11 nM/16 nM. It shows no activity against CDK1/2/5, EGFR, FGFR, PDGFR, InsR, etc. Phase 3.

Specifications

Sinónimos

tert-butoxycarbonyl homopiperazine | 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one 2-hydroxyethanesulfonate | SCHEMBL9885062 | Palbociclib (PD0332991) Isethionate | 827022-33-3 (isethionate) | PS

Especificaciones y pureza

10mM in Water

Mecanismos bioquímicos y fisiológicos

PD 0332991 is a potent selective inhibitor of cyclin dependent kinases CDK4 and CDK6 with in vitro IC50 = 11 nM (CDK4) and 16 nM (CDK6). PD 0332991 induces G1 arrest in retinoblastoma (Rb)-positive tumor cells. PD 0332991 might act as a chemsensitizer. It

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Tipo de acción

INHIBITOR

Nombres e identificadores

• Pubchem Sid: 528766722
• Sonrisas canónicas: CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.C(CS(=O)(=O)O)O
• IUPAC Name: 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-hydroxyethanesulfonic acid
• InChIKey: LYYVFHRFIJKPOV-UHFFFAOYSA-N
• INCHI: 1S/C24H29N7O2.C2H6O4S/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)
• Isómeros SMILES: CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.C(CS(=O)(=O)O)O
• WGK Alemania: 3
• Peso molecular: 573.66
• Reaxy-Rn: 13079983
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13079983&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Pyrido[2,3-d]pyrimidines Dialkylarylamines Aryl alkyl ketones Pyridinones Aminopyridines and derivatives Methylpyridines Aminopyrimidines and derivatives Imidolactams Vinylogous amides Sulfonyls Alkanesulfonic acids Organosulfonic acids Heteroaromatic compounds Lactams Dialkylamines Azacyclic compounds Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Not available
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Pyrido[2,3-d]pyrimidine - Pyridopyrimidine - Dialkylarylamine - Aryl alkyl ketone - Aryl ketone - Tertiary aliphatic/aromatic amine - Aminopyridine - Aminopyrimidine - Methylpyridine - Pyridinone - Pyridine - Pyrimidine - Imidolactam - Heteroaromatic compound - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Tertiary amine - Ketone - Lactam - Azacycle - Secondary aliphatic amine - Secondary amine - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• External Descriptors: Not available

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

Propiedades químicas y físicas

• Peso molecular: 573.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 573.237 Da
• Monoisotopic Mass: 573.237 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 892.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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