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

CAS: 924473-59-6 Cat. No.: T287261 Summenformel: C₁₉H₁₄F₃N₃O₃ Molekulargewicht: 389.33 EG-Nummer: 110-093-0 PubChem CID: 9438169

GRADE & PURITY ≥99%(HPLC)

Synonyms

T56-LIMKi | 3-Methyl-N-[3-[[[3-(Trifluormethyl)phenyl]amino]carbonyl]phenyl]-5-isoxazolcarboxamid | 3-Methyl-N-(3-((3-(Trifluormethyl)phenyl)carbamoyl)phenyl)isoxazol-5-carboxamid

Storage

Lagerung bei 2-8°C

Shipped In

Nasses Eis

Specifications

Synonyme

T56-LIMKi | 3-Methyl-N-[3-[[[3-(Trifluormethyl)phenyl]amino]carbonyl]phenyl]-5-isoxazolcarboxamid | 3-Methyl-N-(3-((3-(Trifluormethyl)phenyl)carbamoyl)phenyl)isoxazol-5-carboxamid

Spezifikationen & Reinheit

≥99%(HPLC)

Biochemische und physiologische Mechanismen

Selektiver LIM-Kinase 2 (LIMK2)-Inhibitor; hemmt die Cofilin-Phosphorylierung in Zellen, die LIMK2, aber nicht LIMK1 überexprimieren. Verringert das Wachstum mehrerer Krebszelllinien. Verringert die Phospho-Cofilin-Konzentration und die Größe des Panc-1-T

Storage

Lagerung bei 2-8°C

Verschickt in

Nasses Eis

Reinheit

≥99%(HPLC)

Namen und Kennungen

• Pubchem Sid: 504764794
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764794
• Kanonisches Lächeln: 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)
• Isomere SMILES: CC1=NOC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC(=C3)C(F)(F)F
• PubChem CID: 9438169
• UN-Nummer: 2811
• Verpackungsgruppe: III
• Molekulargewicht: 389.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Anilides
        • Ebene5 Aromatic anilides
          • Ebene6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 19.47, Max Conc. mM: 50
• Molekulargewicht: 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