BMS 961 - ≥97%(HPLC) , CAS No.185629-22-5

CAS: 185629-22-5 Cat. No.: B287305 Fórmula: C₂₃H₂₆FNO₄ Peso molecular: 399.46

GRADE & PURITY ≥97%(HPLC)

Synonyms

BMS961 | BMS-961 | US9963439, BMS961 | SCHEMBL165751 | AKOS024457614 | 3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-2-naphthalenyl)acetyl]amino]-benzoic acid | 3-fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphtha

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

BMS961 | BMS-961 | US9963439, BMS961 | SCHEMBL165751 | AKOS024457614 | 3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-2-naphthalenyl)acetyl]amino]-benzoic acid | 3-fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphtha

Especificações e pureza

≥97%(HPLC)

Mecanismos bioquímicos e fisiológicos

Selective RARγagonist (EC50values are 30 and 1000 nM at RARγand RARβrespectively). Displays no activity at RARαreceptors.

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

AGONIST

Pureza

≥97%(HPLC)

Nomes e identificadores

• Sorrisos canónicos: CC1(CCC(C2=C1C=CC(=C2)C(C(=O)NC3=C(C=C(C=C3)C(=O)O)F)O)(C)C)C
• IUPAC Name: 3-fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
• InChIKey: AANFHDFOMFRLLR-UHFFFAOYSA-N
• INCHI: 1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)
• SMILES isoméricas: CC1(CCC(C2=C1C=CC(=C2)C(C(=O)NC3=C(C=C(C=C3)C(=O)O)F)O)(C)C)C
• Peso molecular: 399.46
• Reaxy-Rn: 11341875
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11341875&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Tetralins 3-halobenzoic acids Halobenzoic acids Anilides Benzoic acids N-arylamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Secondary alcohols Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Tetralin - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Anilide - Benzoyl - N-arylamide - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Secondary carboxylic acid amide - Carboxamide group - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Alvos associados (humanos)

RARG Tclin Retinoic acid receptor gamma (1 Activities)

Discover Target: RARG

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

RARA Tclin Retinoic acid receptor alpha (1324 Activities)

Discover Target: RARA

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

RARG Tclin Retinoic acid receptor gamma (1154 Activities)

Discover Target: RARG

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

RARB Tclin Retinoic acid receptor beta (1232 Activities)

Discover Target: RARB

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 39.95, Max Conc. mM: 100
• Peso molecular: 399.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 399.185 Da
• Monoisotopic Mass: 399.185 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 634.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1