SP 100030 - ≥99%(HPLC) , CAS No.154563-54-9

CAS: 154563-54-9 Cat. No.: S288769 Fórmula: C₁₄H₅ClF₉N₃O Peso molecular: 437.65 PubChem CID: 9910975

GRADE & PURITY ≥99%(HPLC)

Synonyms

N-[3,5-Bis(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxamide | SP-100030

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

N-[3,5-Bis(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxamide | SP-100030

Especificaciones y pureza

≥99%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent dual inhibitor of NF-κB and AP-1 transcriptional activity (IC50= 50 nM). Blocks production of IL-2, IL-8 and TNF-αfrom Jurkat T cells. Inhibits cytokine production selectively in T cells; exhibits minimal inhibition of cytokine production in other

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥99%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488196422
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196422
• Sonrisas canónicas: C1=C(C=C(C=C1C(F)(F)F)NC(=O)C2=CN=C(N=C2C(F)(F)F)Cl)C(F)(F)F
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
• InChIKey: GHMKQBWHPQMXSH-UHFFFAOYSA-N
• INCHI: 1S/C14H5ClF9N3O/c15-11-25-4-8(9(27-11)14(22,23)24)10(28)26-7-2-5(12(16,17)18)1-6(3-7)13(19,20)21/h1-4H,(H,26,28)
• Isómeros SMILES: C1=C(C=C(C=C1C(F)(F)F)NC(=O)C2=CN=C(N=C2C(F)(F)F)Cl)C(F)(F)F
• PubChem CID: 9910975
• Peso molecular: 437.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Trifluoromethylbenzenes Pyrimidinecarboxamides 2-halopyrimidines Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Trifluoromethylbenzene - Pyrimidinecarboxamide - Pyrimidine-5-carboxylic acid or derivatives - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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

Objetivos asociados (humanos)

JUN Tchem Transcription factor AP-1 (2 Activities)

Discover Target: JUN

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ATF1 Tchem Cyclic AMP-dependent transcription factor ATF-1 (1 Activities)

Discover Target: ATF1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1 Activities)

Discover Target: NFKB1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

JUN Tchem Proto-oncogene c-JUN (434 Activities)

Discover Target: JUN

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

ATF1 Tchem Activating transcription factor 1 (31 Activities)

Discover Target: ATF1

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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

Homo sapiens (32628 Activities)

Explore this target

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

NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)

Discover Target: NFKB2

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

Objetivos asociados (no 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 acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 43.76, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 43.76, Max Conc. mM: 100
• Peso molecular: 437.650 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 2
• Exact Mass: 436.998 Da
• Monoisotopic Mass: 436.998 Da
• Topological Polar Surface Area: 54.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 544.000
• 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