MRL-871 - Moligand™,≥98% , Agonist of RAR-related orphan receptor-γ, CAS No.1392809-08-3, Agonist of RAR-related orphan receptor-γ

CAS: 1392809-08-3 Cat. No.: M612023 Fórmula: C₂₂H₁₂ClF₃N₂O₃ Peso molecular: 444.79 PubChem CID: 68159303

GRADE & PURITY Moligand™, ≥98%

Synonyms

MRL871

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

MRL-871 is a potent and allosteric retinoic acid receptor-related orphan receptor γt (RORγt) inverse agonists with an IC50 of 12.7 nM. MRL-871 has a distinct isoxazole chemotype and effectively reduces IL-17a mRNA production in EL4 cells.

Specifications

Sinónimos

MRL871

Especificaciones y pureza

Moligand™,≥98%

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.

Grado

Moligand™

Tipo de acción

AGONIST

Mecanismo de acción

Agonist of RAR-related orphan receptor-γ

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

C1=CC=C2C(=C1)C(=NN2C(=O)C3=C(C=CC=C3Cl)C(F)(F)F)C4=CC=C(C=C4)C(=O)O

IUPAC Name

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid

InChIKey

DANLZOIRUUHIIX-UHFFFAOYSA-N

INCHI

1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)

Isómeros SMILES

C1=CC=C2C(=C1)C(=NN2C(=O)C3=C(C=CC=C3Cl)C(F)(F)F)C4=CC=C(C=C4)C(=O)O

PubChem CID

68159303

Peso molecular

444.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoyl derivatives
        • Level5 Benzoylpyrazoles
          • Level6 N-benzoylpyrazoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Benzoylpyrazoles
• Direct Parent: N-benzoylpyrazoles
• Alternative Parents: Phenylpyrazoles Trifluoromethylbenzenes 2-halobenzoic acids and derivatives Benzoic acids Indazoles Chlorobenzenes Aryl chlorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organochlorides Organofluorides Alkyl fluorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpyrazole - Phenylpyrazole - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzopyrazole - Indazole - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Pyrazole - Azole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzoylpyrazoles. These are aromatic heterocyclic compounds containing a pyrazole ring that is N-substituted at the 1-position by a benzoyl 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)

RORC Tchem Nuclear receptor ROR-gamma (13 Activities)

Discover Target: RORC

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 444.800 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 444.049 Da
• Monoisotopic Mass: 444.049 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 683.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1392809-08-3, the molecular formula is C22H12ClF3N2O3, and the molecular weight is 444.79 g/mol. InChIKey DANLZOIRUUHIIX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.