パルボシクリブ・イセチオン酸塩 - ≥98% , CAS No.827022-33-3

CAS: 827022-33-3 Cat. No.: E129978 分子式: C₂₄H₂₉N₇O₂·C₂H₆O₄S 分子量: 573.66 EC番号: 804-556-2

GRADE & PURITY ≥98%

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

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

イセチオン酸パルボシクリブ（PD0332991）は、CDK4/6に対する高選択的阻害剤で、IC50は11 nM/16 nMである。CDK1/2/5、EGFR、FGFR、PDGFR、InsRなどには活性を示さない。フェーズ3。

Specifications

同義語

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

仕様と純度

≥98%

生化学的・生理学的メカニズム

PD 0332991はサイクリン依存性キナーゼCDK4およびCDK6の強力な選択的阻害剤であり、in vitroでのIC50は11 nM（CDK4）および16 nM（CDK6）である。PD 0332991は、網膜芽細胞腫（Rb）陽性腫瘍細胞においてG1停止を誘導する。PD 0332991はケムセンシタイザーとして作用する可能性がある。それは

法的情報

研究目的でのみ販売

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

注

毒性、詳細についてはSDSを参照。溶解性、使用方法、取り扱いについてもっとアドバイスが必要ですか？詳しくはよくある質問（FAQ）のページをご覧ください。

純度

≥98%

名前と識別子

パブケム・シド

504766472

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504766472

カノニカル・スマイル

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)

異性体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ドイツ

3

分子量

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
    • 分類 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: DMSO <1 mg/mL (<1 mM); Water 50 mg/mL heating (87.15 mM); Ethanol <1 mg/mL (<1 mM)
• 分子量: 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 827022-33-3, the molecular formula is C24H29N7O2·C2H6O4S, and the molecular weight is 573.66 g/mol. InChIKey LYYVFHRFIJKPOV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.