PF-06726304 - 10mM in DMSO , CAS No.1616287-82-1

CAS: 1616287-82-1 Cat. No.: P421949 Summenformel: C₂₂H₂₁Cl₂N₃O₃ Molekulargewicht: 446.33 PubChem CID: 86723730

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

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

Synonyme

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-

Spezifikationen & Reinheit

10mM in DMSO

Biochemische und physiologische Mechanismen

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.

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Produkteigenschaften

• ALogP: 3.398
• HBD-Zahl: 1
• Rotationsfähige Bindung: 3

Namen und Kennungen

• Pubchem Sid: 528766603
• Kanonisches Lächeln: 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)
• Isomere 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
• Molekulargewicht: 446.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

Mus musculus (284745 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mg/ml) Maximale Löslichkeit: 10
• DMSO (mM) Maximale Löslichkeit: 22.40494701
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 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