PD0332991 HCl - ≥98% , CAS No.827022-32-2

CAS: 827022-32-2 Cat. No.: E129959 Fórmula: C₂₄H₂₉N₇O₂·HCl Peso molecular: 483.99

GRADE & PURITY ≥98%

Synonyms

FT-0700370 | Palbociclib (hydrochloride) | PD-0332991 hydrochloride | AKOS000120736 | Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-, hydrochloride (1:1) | MFCD22420809 | EX-A025 | 827022-32-2,

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

O palbociclib (PD-0332991) HCl é um inibidor altamente seletivo da CDK4/6 com IC50 de 11 nM/16 nM, respetivamente. Não apresenta atividade contra CDK1/2/5, EGFR, FGFR, PDGFR, InsR, etc. Fase 3.
Um inibidor altamente seletivo da Cdk4/ciclina D1 e da Cdk6/ciclina D2.

Specifications

Sinónimos

FT-0700370 | Palbociclib (hydrochloride) | PD-0332991 hydrochloride | AKOS000120736 | Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-, hydrochloride (1:1) | MFCD22420809 | EX-A025 | 827022-32-2,

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

O PD 0332991 é um inibidor altamente seletivo da Cdk4/ciclina D1 e da Cdk6/ciclina D2 (IC50: Cdk4 = 11 nM; Cdk6 = 16 nM). O PD 0332991 tem pouco efeito noutras proteínas cinases, incluindo EGFR, FGFR, PGFR e IR. O PD 0332991 é um inibidor competitivo não-

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504766411

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766411

Sorrisos canónicos

CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.Cl

IUPAC Name

6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride

InChIKey

STEQOHNDWONVIF-UHFFFAOYSA-N

INCHI

1S/C24H29N7O2.ClH/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;/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);1H

SMILES isoméricas

CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.Cl

Peso molecular

483.99

Reaxy-Rn

14353643

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14353643&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Pyrido[2,3-d]pyrimidines Aryl alkyl ketones Dialkylarylamines Pyridinones Aminopyridines and derivatives Methylpyridines Aminopyrimidines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organic oxides Hydrochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Pyridopyrimidine - Pyrido[2,3-d]pyrimidine - Tertiary aliphatic/aromatic amine - Aryl ketone - Aryl alkyl ketone - Dialkylarylamine - Pyridinone - Aminopyridine - Aminopyrimidine - Methylpyridine - Imidolactam - Pyrimidine - Pyridine - Vinylogous amide - Heteroaromatic compound - Ketone - Tertiary amine - Lactam - Secondary aliphatic amine - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic nitrogen compound - Hydrochloride - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

CDK4 Tclin Cyclin-dependent kinase 4/cyclin D1 (2340 Activities)

Discover Target: CDK4

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

FGFR3 Tclin Fibroblast growth factor receptor (331 Activities)

Discover Target: FGFR3

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

CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)

Discover Target: CDK2

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

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water (30 mg/ml at 25 °C), DMSO (3 mg/ml at 25 °C), and ethanol (< 1 mg/ml at 25 °C).
• Peso molecular: 484.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 483.215 Da
• Monoisotopic Mass: 483.215 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 775.000
• 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