PF-06726304 - ≥99% , CAS No.1616287-82-1

CAS: 1616287-82-1 Cat. No.: P414027 Formule: C₂₂H₂₁Cl₂N₃O₃ Poids moléculaire: 446.33 PubChem CID: 86723730

GRADE & PURITY ≥99%

Synonyms

PF-67263041(2H)​-​Isoquinolinone,5,​8-​dichloro-​2-​[(1,​2-​dihydro-​4,​6-​dimethyl-​2-​oxo-​3-​pyridinyl)​methyl]​-​7-​(3,​5-​dimethyl-​4-​isoxazolyl)​-​3,​4-​dihydro-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

PF-06726304 PF-06726304 is a selective EZH2 inhibitor with Ki values of 0.7 nM and 3 nM for WT EZH2 and Y641N respectively; also inhibits H3K27me3 with the IC50 value of 15 nM.

Targets

Ezh2 (wild-type) (cell-free); EZH2 Y641N (cell-free) 0.7 nM(Ki); 3 nM(Ki)

In vitro

PF-06726304 displays very potent EZH2 biochemical inhibition as well as good activity in the cell H3K27Me3 reduction and antiproliferation effect.

In vivo

PF-06726304 displays robust in vivo antitumor growth activity and dose-dependent de-repression of EZH2 target genes. PF-06726304 displays good efficacy in a diffuse large B-cell lymphoma Karpas-422 tumor model and exhibited on-target pharmacodynamic effects in vivo.

Cell Research(from reference)

Cell lines：Karpas-422 cell line 

Incubation Time：72 h 

Specifications

Synonymes

PF-67263041(2H)​-​Isoquinolinone,5,​8-​dichloro-​2-​[(1,​2-​dihydro-​4,​6-​dimethyl-​2-​oxo-​3-​pyridinyl)​methyl]​-​7-​(3,​5-​dimethyl-​4-​isoxazolyl)​-​3,​4-​dihydro-

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

PF-06726304 is a selective EZH2 inhibitor with Ki values of 0.7 nM and 3 nM for WT EZH2 and Y641N respectively; also inhibits H3K27me3 with the IC50 value of 15 nM.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥99%

Propriétés du produit

ALogP

3.398

Nombre de HBD

1

Liaison rotative

3

Noms et identifiants

Pubchem Sid

504772508

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772508

Sourires canoniques

CC1=CC(=C(C(=O)N1)CN2CCC3=C(C=C(C(=C3C2=O)Cl)C4=C(ON=C4C)C)Cl)C

IUPAC Name

5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one

InChIKey

PDKDOPJQPKXNCT-UHFFFAOYSA-N

INCHI

1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)

Isomères SMILES

CC1=CC(=C(C(=O)N1)CN2CCC3=C(C=C(C(=C3C2=O)Cl)C4=C(ON=C4C)C)Cl)C

PubChem CID

86723730

Poids moléculaire

446.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Tetrahydroisoquinolines Pyridinones Dihydropyridines Methylpyridines Aryl chlorides Benzenoids Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Isoxazoles Lactams Oxacyclic compounds Azacyclic compounds Organochlorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Tetrahydroisoquinoline - Methylpyridine - Pyridinone - Dihydropyridine - Aryl chloride - Aryl halide - Pyridine - Hydropyridine - Benzenoid - Isoxazole - Azole - Vinylogous halide - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Lactam - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - 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: 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

Cibles associées (humaines)

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (8 Activities)

Discover Target: EZH2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Liver (3974 Activities)

Explore this target

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

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)

Discover Target: EZH2

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

Cibles associées (non humaines)

Mus musculus (284745 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro Ethanol: 22 mg/mL (49.29 mM); DMSO: 10 mg/mL (22.4 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 10
• DMSO (mM) Solubilité maximale: 22.40494701
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 446.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 445.096 Da
• Monoisotopic Mass: 445.096 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 798.000
• 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: 1

Foire aux questions

What is the purity of this product?

This product is supplied at ≥99% 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 1616287-82-1, the molecular formula is C22H21Cl2N3O3, and the molecular weight is 446.33 g/mol. InChIKey PDKDOPJQPKXNCT-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.