Kobe0065 - 10mM in DMSO , CAS No.436133-68-5

CAS: 436133-68-5 Cat. No.: K423962 Formula: C₁₅H₁₁ClF₃N₅O₄S Molecular Weight: 449.79 EC Number: 809-378-9

GRADE & PURITY 10mM in DMSO

Synonyms

Kobe0065|436133-68-5|Kobe-0065|Kobe 0065|N-(3-Chloro-4-methylphenyl)-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-hydrazinecarbothioamide|1-(3-chloro-4-methylphenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]thiourea|N-(3-chloro-4-methylphenyl)-2-(2,6-dinitr

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

It is important to note that this is air sensitive and impurities can occur as a result of air oxidation. Store In the Dark. Store under desiccating conditions.

Specifications

Synonyms

Kobe0065 | 436133-68-5 | Kobe-0065 | Kobe 0065 | N-(3-Chloro-4-methylphenyl)-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-hydrazinecarbothioamide | 1-(3-chloro-4-methylphenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]thiourea | N-(3-chloro-4-methylphenyl)-2-(2,6-dinitr

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Kobe0065 is small molecule inhibitor of the H-Ras-c-Raf interaction. It competitively inhibits the binding of H-Ras•GTD to c-Raf1 RBD with an IC 50 of 46\xa0μM. Exhibits antiproliferative activity in xenografts of SW480 colon carcinoma cells carrying the

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Names and Identifiers

Pubchem Sid

528765087

Canonical Smiles

CC1=C(C=C(C=C1)NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl

IUPAC Name

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

InChIKey

KSJVAYBCXSURMQ-UHFFFAOYSA-N

INCHI

1S/C15H11ClF3N5O4S/c1-7-2-3-9(6-10(7)16)20-14(29)22-21-13-11(23(25)26)4-8(15(17,18)19)5-12(13)24(27)28/h2-6,21H,1H3,(H2,20,22,29)

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl

Molecular Weight

449.79

Reaxy-Rn

33420636

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33420636&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Nitrobenzenes Phenylhydrazines Nitroaromatic compounds Toluenes Chlorobenzenes Aryl chlorides Thiosemicarbazides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organochlorides Organofluorides Hydrocarbon derivatives Organosulfur compounds Alkyl fluorides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Phenylhydrazine - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - 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 - Organochloride - Organosulfur compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Associated Targets(Human)

HRAS Tchem Transforming protein p21/H-Ras-1 (138 Activities)

Discover Target: HRAS

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

SW480 (6023 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Molecular Weight: 449.800 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 449.017 Da
• Monoisotopic Mass: 449.017 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 609.000
• 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