PLX8394 - Moligand™, 10mM in DMSO , Serine/threonine-protein kinase B-raf inhibitor, CAS No.1393466-87-9, Serine/threonine-protein kinase B-raf inhibitor

CAS: 1393466-87-9 Cat. No.: P421480 Fórmula: C₂₅H₂₁F₃N₆O₃S Peso molecular: 542.53 PubChem CID: 90116675

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

SCHEMBL15666953 | BP168493 | NSC797932 | NSC-797932 | EX-A1461 | UNII-J2L7Z273SG | (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide | PLX 8394 [WHO-DD] | 1-Pyrrolidinesu

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

PLX8394 is a next-generation, orally available, small-moleculeBRAFinhibitor with IC50 values of 3.8 nM, 14 nM and 23 nM for BRAF(V600E), WT BRAF and CRAF respectively. It has potential antineoplastic activity.

Targets

BRAF(V600E) (Cell-free assay); BRAF (Cell-free assay); CRAF (Cell-free assay) 3.8 nM; 14 nM; 23 nM

In vitro

PLX8394 is a next-generation, orally available small-molecule BRAFi that does not induce the RAF/MEK/ERK paradoxical activation and blocks signaling from both monomeric BRAF^V600 and dimeric BRAF^{non-V600 protein}.

Cell Research(from reference)

Cell lines：colorectal cancer cell lines 

Concentrations：1 μM 

Incubation Time：6 h 

Specifications

Sinónimos

SCHEMBL15666953 | BP168493 | NSC797932 | NSC-797932 | EX-A1461 | UNII-J2L7Z273SG | (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide | PLX 8394 [WHO-DD] | 1-Pyrrolidinesu

Especificações e pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos e fisiológicos

PLX8394 is a next-generation, orally available, small-molecule BRAF inhibitor with IC50 values of 3.8 nM, 14 nM and 23 nM for BRAF(V600E), WT BRAF and CRAF respectively. It has potential antineoplastic activity.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Serine/threonine-protein kinase B-raf inhibitor

Propriedades do produto

• ALogP: 2.252
• Contagem HBD: 2
• Ligação rotativa: 7

Nomes e identificadores

• Pubchem Sid: 528766667
• Sorrisos canónicos: C1CC1C2=NC=C(C=N2)C3=CC4=C(NC=C4C(=O)C5=C(C=CC(=C5F)NS(=O)(=O)N6CCC(C6)F)F)N=C3
• IUPAC Name: (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• InChIKey: YYACLQUDUDXAPA-MRXNPFEDSA-N
• INCHI: 1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m1/s1
• SMILES isoméricas: C1CN(C[C@@H]1F)S(=O)(=O)NC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C=C(C=N4)C5=CN=C(N=C5)C6CC6)F
• PubChem CID: 90116675
• Peso molecular: 542.53

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Sulfanilides Pyrrolopyridines Benzoyl derivatives Fluorobenzenes Substituted pyrroles Pyrimidines and pyrimidine derivatives Pyridines and derivatives Aryl fluorides Sulfuric acid diamides Vinylogous amides Pyrrolidines Heteroaromatic compounds Vinylogous halides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Sulfanilide - Pyrrolopyridine - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Sulfuric acid diamide - Pyridine - Pyrimidine - Substituted pyrrole - Benzenoid - Pyrrole - Vinylogous amide - Vinylogous halide - Organic sulfuric acid or derivatives - Heteroaromatic compound - Pyrrolidine - Organoheterocyclic compound - Azacycle - Alkyl halide - Hydrocarbon derivative - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Organofluoride - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

RAF1 Tclin RAF proto-oncogene serine/threonine-protein kinase (1 Activities)

Discover Target: RAF1

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

BRAF Tclin Serine/threonine-protein kinase B-raf (1 Activities)

Discover Target: BRAF

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

HepG2 (196354 Activities)

Explore this target

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

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

• DMSO (mg/mL) Solubilidade máxima: 100
• DMSO (mM) Solubilidade máxima: 184.321604335244
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 542.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 542.135 Da
• Monoisotopic Mass: 542.135 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 976.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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