T 5601640 - ≥99%(HPLC) , CAS No.924473-59-6

CAS: 924473-59-6 Cat. No.: T287261 Fórmula: C₁₉H₁₄F₃N₃O₃ Peso molecular: 389.33 Número CE: 110-093-0 PubChem CID: 9438169

GRAU & PUREZA ≥99%(HPLC)

Synonyms

T56-LIMKi | 3-Methyl-N-[3-[[[3-(trifluoromethyl)phenyl]amino]carbonyl]phenyl]-5-isoxazolecarboxamide | 3-methyl-N-(3-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoxazole-5-carboxamide

Storage

Store at 2-8°C

Shipped In

Wet ice

Especificações

Sinónimos

T56-LIMKi | 3-Methyl-N-[3-[[[3-(trifluoromethyl)phenyl]amino]carbonyl]phenyl]-5-isoxazolecarboxamide | 3-methyl-N-(3-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoxazole-5-carboxamide

Especificações e pureza

≥99%(HPLC)

Mecanismos bioquímicos e fisiológicos

Selective LIM kinase 2 (LIMK2) inhibitor; inhibits cofilin phosphorylation in cells that overexpress LIMK2 but not LIMK1. Attenuates the growth of several cancer cell lines. Reduces phospho-cofilin levels and Panc-1 tumor size in a mouse xenograft model.

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

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

Pureza

≥99%(HPLC)

Nomes e identificadores

Pubchem Sid

504764794

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764794

Sorrisos canónicos

CC1=NOC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC(=C3)C(F)(F)F

IUPAC Name

3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide

InChIKey

XVOKFRPKSAWELK-UHFFFAOYSA-N

INCHI

1S/C19H14F3N3O3/c1-11-8-16(28-25-11)18(27)24-14-6-2-4-12(9-14)17(26)23-15-7-3-5-13(10-15)19(20,21)22/h2-10H,1H3,(H,23,26)(H,24,27)

SMILES isoméricas

CC1=NOC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC(=C3)C(F)(F)F

PubChem CID

9438169

Número UN

2811

Grupo de embalagem

III

Peso molecular

389.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Trifluoromethylbenzenes Benzamides Benzoyl derivatives 2-heteroaryl carboxamides Isoxazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - 2-heteroaryl carboxamide - Benzoyl - Azole - Isoxazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Alkyl halide - Organofluoride - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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)

LIMK1 Tchem LIM domain kinase 1 (2329 Activities)

Discover Target: LIMK1

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

PANC-1 (6144 Activities)

Explore this target

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

LIMK2 Tchem LIM domain kinase 2 (949 Activities)

Discover Target: LIMK2

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

LIMK2 Tchem LIM domain kinase 1/2 (20 Activities)

Discover Target: LIMK2

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

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 19.47, Max Conc. mM: 50
• Peso molecular: 389.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 389.099 Da
• Monoisotopic Mass: 389.099 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 572.000
• 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