PLX8394 - Moligand™, ≥97% , 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.: P413892 Formula: C₂₅H₂₁F₃N₆O₃S Molecular Weight: 542.53 PubChem CID: 90116675

GRADE & PURITY Moligand™, ≥97%

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 -20°C

Shipped In

Ice chest + Ice pads

Overview

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

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

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Serine/threonine-protein kinase B-raf inhibitor

Purity

≥97%

Product Properties

• alogp: 2.252
• hbd_count: 2
• rotatable_bond: 7

Names and Identifiers

• Pubchem Sid: 504772562
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772562
• Canonical Smiles: 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
• Isomeric SMILES: 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
• Molecular Weight: 542.53

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (184.32 mM); Water: Insoluble; Ethanol: Insoluble
• dmso_mg_max_solubility: 100
• dmso_mM_max_solubility: 184.321604335244
• water_mg_max_solubility: ＜1
• Molecular Weight: 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