Teriflunomide impurity 3 - ≥99% , CAS No.1011244-72-6

CAS: 1011244-72-6 Cat. No.: T651311 Peso molecular: 280.25 Número EC: 824-254-4 PubChem CID: 13609518

GRADE & PURITY ≥99%

Synonyms

BDBM50376394 | AKOS000152903 | 1011244-72-6 | STL570201 | MFCD09802491 | HY-134753 | 4-Amino-N-(4-trifluoromethylphenyl)benzamide | 4-AMINO-N-[4-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE | Teriflunomide impurity 3

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Teriflunomide impurity 3 (4-Amino-N-(4-trifluoromethylphenyl)benzamide) is a selective COX-1 inhibitor with an IC 50 of 30 µM. Teriflunomide impurity 3 is less active against COX-2 (IC 50 >100 µM)

In Vitro

Teriflunomide impurity 3 (4-Amino-N-(4-trifluoromethylphenyl)benzamide; compound 11q) is an amide-bond-reversed compound bearing trifluoromethyl and amino substituents showed potent COX-1-selective inhibitory activity. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:COX-1 30 μM (IC 50 )

Specifications

Sinónimos

BDBM50376394 | AKOS000152903 | 1011244-72-6 | STL570201 | MFCD09802491 | HY-134753 | 4-Amino-N-(4-trifluoromethylphenyl)benzamide | 4-AMINO-N-[4-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE | Teriflunomide impurity 3

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

Teriflunomide impurity 3 (4-Amino-N-(4-trifluoromethylphenyl)benzamide) is a selective COX-1 inhibitor with an IC 50 of 30 µM. Teriflunomide impurity 3 is less active against COX-2 (IC 50 >100 µM).

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)C(F)(F)F)N
• IUPAC Name: 4-amino-N-[4-(trifluoromethyl)phenyl]benzamide
• InChIKey: YUWBBWHECQSIKL-UHFFFAOYSA-N
• INCHI: 1S/C14H11F3N2O/c15-14(16,17)10-3-7-12(8-4-10)19-13(20)9-1-5-11(18)6-2-9/h1-8H,18H2,(H,19,20)
• Isómeros SMILES: C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)C(F)(F)F)N
• PubChem CID: 13609518
• Peso molecular: 280.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Trifluoromethylbenzenes Aminobenzoic acids and derivatives Benzamides Benzoyl derivatives Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Aminobenzoic acid or derivatives - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic oxide - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 250 mg/mL (892.06 mM; Need ultrasonic)
• Peso molecular: 280.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 280.082 Da
• Monoisotopic Mass: 280.082 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 330.000
• 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