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

CAS: 185629-22-5 Cat. No.: B287305 Formule: C₂₃H₂₆FNO₄ Poids moléculaire: 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,-tétrahydro-2-naphtalényl)acétyl]amino]-benzoïque | Acide 3-fluoro-4-[[2-hydroxy-2-(5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-napht

Storage

A conserver entre 2 et 8°C

Shipped In

Glace humide

Specifications

Synonymes

BMS961 | BMS-961 | US9963439, BMS961 | SCHEMBL165751 | AKOS024457614 | 3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tétrahydro-2-naphtalényl)acétyl]amino]-benzoïque | Acide 3-fluoro-4-[[2-hydroxy-2-(5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-napht

Spécifications et pureté

≥97%(HPLC)

Mécanismes biochimiques et physiologiques

RARγagoniste sélectif (les valeurs EC50 sont de 30 et 1000 nM pour RARγet RARβrespectivement). Ne présente aucune activité au niveau des récepteurs RARα.

Conditions de stockage de stockage

A conserver entre 2 et 8°C

Expédié en

Glace humide

Type d'action

AGONIST

Pureté

≥97%(HPLC)

Noms et identifiants

• Sourires canoniques: 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)
• Isomères SMILES: CC1(CCC(C2=C1C=CC(=C2)C(C(=O)NC3=C(C=C(C=C3)C(=O)O)F)O)(C)C)C
• Poids moléculaire: 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
• Description: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 39.95, Max Conc. mM: 100
• Poids moléculaire: 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