Kobe2602 - 10mM in DMSO , CAS No.454453-49-7

CAS: 454453-49-7 Cat. No.: K424067 Fórmula: C₁₄H₉F₄N₅O₄S Peso molecular: 419.31

GRADE & PURITY 10mM in DMSO

Synonyms

2-(2,6-dinitro-4-(trifluoromethyl)phenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Shipped at 4°C. Store at -20°C. Store In the Dark. Store under desiccating conditions.

Specifications

Sinónimos

2-(2,6-dinitro-4-(trifluoromethyl)phenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Kobe2602 is a Ras-Raf interaction inhibitor. Kobe2602 inhibits the binding of H-Ras·GTP to c-Raf-1 RBD with a Ki of 149 μM. Kobe2602 has antitumor activity[1].

Condições de armazenamento de armazenamento

Protected from light,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.

Tipo de ação

INHIBITOR

Nomes e identificadores

Pubchem Sid

528765088

Sorrisos canónicos

C1=CC(=CC=C1NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])F

IUPAC Name

1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea

InChIKey

NNPBSITXCGPXJC-UHFFFAOYSA-N

INCHI

1S/C14H9F4N5O4S/c15-8-1-3-9(4-2-8)19-13(28)21-20-12-10(22(24)25)5-7(14(16,17)18)6-11(12)23(26)27/h1-6,20H,(H2,19,21,28)

SMILES isoméricas

C1=CC(=CC=C1NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])F

Peso molecular

419.31

Reaxy-Rn

41598751

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41598751&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Nitrobenzenes Phenylhydrazines Nitroaromatic compounds Fluorobenzenes Aryl fluorides Thiosemicarbazides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organosulfur compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Phenylhydrazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Thiosemicarbazide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organosulfur compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Propriedades químicas e físicas

• Peso molecular: 419.310 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 419.031 Da
• Monoisotopic Mass: 419.031 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 568.000
• 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