PLX7904 - ≥97% , CAS No.1393465-84-3

CAS: 1393465-84-3 Cat. No.: P413891 分子式: C₂₄H₂₂F₂N₆O₃S 分子量: 512.53 PubChem CID: 90116945

グレード＆純度 ≥97%

Synonyms

PB04Sulfamide,N'-​[3-​[[5-​(2-​cyclopropyl-​5-​pyrimidinyl)​-​1H-​pyrrolo[2,​3-​b]​pyridin-​3-​yl]​carbonyl]​-​2,​4-​difluorophenyl]​-​N-​ethyl-​N-​methyl-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

PLX7904 PLX7904, also known as PB04, is a potent and selective paradox-breaker RAF inhibitor. It is able to efficiently inhibit activation of ERK1/2 in mutant BRAF melanoma cells but does not hyperactivate ERK1/2 in mutant RAS-expressing cells.

Targets

Raf

In vitro

PLX7940 is able to efficiently inhibit activation of ERK1/2 in mutant BRAF melanoma cells but does not hyperactivate ERK1/2 in mutant RAS-expressing cells.Consistent with ERK1/2 re-activation driving the re-acquisition of malignant properties, PLX7904 promotes apoptosis and inhibits entry into S phase and anchorage-independent growth in mutant N-RAS mediated vemurafenib-resistant cells.PLX7904 is also evaluated in the human SCC cell line A431 and the human breast adenocarcinoma cell line SKBR3 as these cells achieve MAPK pathway activation by upstream signals feeding into RAS (through overexpression of epidermal growth factor receptor (EGFR) and human epidermal growth factor receptor 2 (HER2), respectively).

In vivo

PLX7904 inhibits the COLO205 xenograft growth in eight mice per group.

Cell Research(from reference)

Cell lines：WM793, WM115, WM9, WM278, WM1346, WM1366, WM1361A, Sbcl2, 1205Lu, A375, SK-MEL 24, SKMEL-2, and SK-MEL 207 cells 

Concentrations：0, 0.5, 1, 5 μM 

Incubation Time：24 h 

仕様

同義語

PB04Sulfamide,N'-​[3-​[[5-​(2-​cyclopropyl-​5-​pyrimidinyl)​-​1H-​pyrrolo[2,​3-​b]​pyridin-​3-​yl]​carbonyl]​-​2,​4-​difluorophenyl]​-​N-​ethyl-​N-​methyl-

仕様と純度

≥97%

生化学的・生理学的メカニズム

PLX7904, also known as PB04, is a potent and selective paradox-breaker RAF inhibitor. It is able to efficiently inhibit activation of ERK1/2 in mutant BRAF melanoma cells but does not hyperactivate ERK1/2 in mutant RAS-expressing cells.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

製品の性質

ALogP

2.291

HBD数

2

回転可能な結合

8

名前と識別子

パブケム・シド

488202482

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488202482

カノニカル・スマイル

CCN(C)S(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CN=C(N=C4)C5CC5)F

IUPAC Name

5-(2-cyclopropylpyrimidin-5-yl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

InChIKey

DKNZQPXIIHLUHU-UHFFFAOYSA-N

INCHI

1S/C24H22F2N6O3S/c1-3-32(2)36(34,35)31-19-7-6-18(25)20(21(19)26)22(33)17-12-30-24-16(17)8-14(9-29-24)15-10-27-23(28-11-15)13-4-5-13/h6-13,31H,3-5H2,1-2H3,(H,29,30)

異性体SMILES

CCN(C)S(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CN=C(N=C4)C5CC5)F

PubChem CID

90116945

分子量

512.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Sulfanilides Pyrrolopyridines Benzoyl derivatives Fluorobenzenes Aryl fluorides Sulfuric acid diamides Substituted pyrroles Pyrimidines and pyrimidine derivatives Pyridines and derivatives Vinylogous halides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Sulfanilide - Pyrrolopyridine - Benzoyl - Halobenzene - Fluorobenzene - Sulfuric acid diamide - Aryl fluoride - Pyridine - Pyrimidine - Aryl halide - Benzenoid - Monocyclic benzene moiety - Substituted pyrrole - Organic sulfuric acid or derivatives - Pyrrole - Vinylogous halide - Vinylogous amide - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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

関連ターゲット（人間）

BRAF Tclin Serine/threonine-protein kinase B-raf (2 Activities)

Discover Target: BRAF

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

A-375 (9258 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 100 mg/mL (195.11 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO（mg / mL） 最大溶解度: 100
• DMSO（mM） 最大溶解度: 195.1105301
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 512.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 512.144 Da
• Monoisotopic Mass: 512.144 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 895.000
• 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