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

CAS: 154563-54-9 Cat. No.: S288769 Formule: C₁₄H₅ClF₉N₃O Poids moléculaire: 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

Synonymes

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

Spécifications et pureté

≥99%(HPLC)

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥99%(HPLC)

Noms et identifiants

• Pubchem Sid: 488196422
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196422
• Sourires canoniques: 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)
• Isomères 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
• Poids moléculaire: 437.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 43.76, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 43.76, Max Conc. mM: 100
• Poids moléculaire: 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