ARN-509 - Moligand™, ≥98% , Androgen Receptor antagonist, CAS No.956104-40-8, Androgen Receptor antagonist

CAS: 956104-40-8 Cat. No.: A127949 Peso molecular: 477.43 Número EC: 807-449-9

GRADE & PURITY Moligand™, ≥98%

Synonyms

Uremide | Erleada (TN) | Z2037280438 | Erleada | HY-16060 | 4-{7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl}-2-fluoro-N-methylbenzamide | APALUTAMIDE [MI] | SCHEMBL909297 | CCG-264760 | MFCD22380626 | NCG

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

El ARN-509 es un inhibidor selectivo y competitivo del receptor androgénico con una IC50 de 16 nM en un ensayo libre de células, útil para el tratamiento del cáncer de próstata.

Specifications

Sinónimos

Uremide | Erleada (TN) | Z2037280438 | Erleada | HY-16060 | 4-{7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5, 7-diazaspiro[3.4]octan-5-yl}-2-fluoro-N-methylbenzamide | APALUTAMIDE [MI] | SCHEMBL909297 | CCG-264760 | MFCD22380626 | NCG

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

El ARN-509 es un antagonista del receptor androgénico con potencial actividad antineoplásica. El ARN-509 se une al AR en los tejidos diana impidiendo así la activación del receptor inducida por andrógenos y facilitando la formación de com

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Androgen Receptor antagonist

Pureza

≥98%

Propiedades del producto

• ALogP: 3

Nombres e identificadores

• Sonrisas canónicas: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F
• IUPAC Name: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
• InChIKey: HJBWBFZLDZWPHF-UHFFFAOYSA-N
• INCHI: 1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
• Isómeros SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F
• Peso molecular: 477.43
• Reaxy-Rn: 18291651
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18291651&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: 2-halobenzoic acids and derivatives Alpha amino acids and derivatives N-phenylthioureas Benzamides Benzoyl derivatives Fluorobenzenes Pyridines and derivatives Imidazolidinones Aryl fluorides Vinylogous halides Heteroaromatic compounds Thioureas Secondary carboxylic acid amides Nitriles Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - N-phenylthiourea - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidazolidinone - Pyridine - Heteroaromatic compound - Vinylogous halide - Thiourea - Secondary carboxylic acid amide - Carboxamide group - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organic oxide - Organohalogen compound - Carbonyl group - Alkyl fluoride - Cyanide - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Alkyl halide - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl 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)

AR Tclin Androgen receptor (5 Activities)

Discover Target: AR

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

LNCaP (8286 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 15 mg/mL Ethanol 5 mg/mL
• Peso molecular: 477.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 477.088 Da
• Monoisotopic Mass: 477.088 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 886.000
• 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