AZD0284 - Moligand™, ≥98% , Agonist of RAR-related orphan receptor-γ, CAS No.2101291-07-8, Agonist of RAR-related orphan receptor-γ

CAS: 2101291-07-8 Cat. No.: A607852 Peso molecular: 524.43 PubChem CID: 129205086

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-120384 | compound 20 [PMID: 34464130] | AZD0284 | AZD-0284 | GTPL11711 | 5G4XF6VU2Y | BDBM50575029 | VCH | 1H-Isoindole-1-carboxamide, 2-acetyl-2,3-dihydro-5-(methylsulfonyl)-N-(4-(2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl)phenyl)-, (1R)- | (1

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

AZD-0284 is an inverse agonist of the nuclear receptor RORγ. In development for the treatment of plaque psoriasis vulgaris and respiratory tract disorders

Specifications

Sinónimos

HY-120384 | compound 20 [PMID: 34464130] | AZD0284 | AZD-0284 | GTPL11711 | 5G4XF6VU2Y | BDBM50575029 | VCH | 1H-Isoindole-1-carboxamide, 2-acetyl-2, 3-dihydro-5-(methylsulfonyl)-N-(4-(2, 2, 2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl)phenyl)-, (1R)- | (1

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

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: CC(=O)N1CC2=C(C1C(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)C=CC(=C2)S(=O)(=O)C
• IUPAC Name: (1R)-2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
• InChIKey: QYYZXEPEVBXNNA-QGZVFWFLSA-N
• INCHI: 1S/C21H18F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-9,17,32H,10H2,1-2H3,(H,28,31)/t17-/m1/s1
• Isómeros SMILES: CC(=O)N1CC2=C([C@@H]1C(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)C=CC(=C2)S(=O)(=O)C
• CAS alternativo: 2101291-07-8
• PubChem CID: 129205086
• Términos de entrada MeSH: 2-acetyl-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-5-(methylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxamide;AZD-0284;AZD0284
• Peso molecular: 524.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Isoindolines Anilides Pyrroline carboxylic acids and derivatives N-arylamides N-acyl amines Tertiary carboxylic acid amides Tertiary alcohols Sulfones Acetamides Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Anilide - Isoindole or derivatives - Isoindoline - N-arylamide - Pyrroline carboxylic acid or derivatives - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Acetamide - Tertiary carboxylic acid amide - Tertiary alcohol - Sulfonyl - Sulfone - Pyrroline - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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 (2 Activities)

Discover Target: RORC

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

RORA Tchem Nuclear receptor ROR-alpha (562 Activities)

Discover Target: RORA

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 524.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 524.084 Da
• Monoisotopic Mass: 524.084 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 910.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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