CD 2314 - Moligand™, ≥98% , Agonist of RAR-related orphan receptor-α;Agonist of RAR-related orphan receptor-β, CAS No.170355-37-0, Agonist of RAR-related orphan receptor-α;Agonist of RAR-related orphan receptor-β

CAS: 170355-37-0 Cat. No.: C288360 分子式: C₂₃H₂₄O₂S 分子量: 364.5

グレード＆純度 Moligand™, ≥98%

Synonyms

5-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)-3-thiophenecarboxylic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

同義語

5-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)-3-thiophenecarboxylic acid

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Potent and selective RARβreceptor agonist (Kdvalues are 145 and >3760 nM for RARβand RARαreceptors respectively; no binding detected at RARγ). Inhibits growth of human HNSCC 22B, 183A and 22A cells (IC50values are 3.0, 5.7 and 8.0μM respectively).

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

AGONIST

作用メカニズム

Agonist of RAR-related orphan receptor-α;Agonist of RAR-related orphan receptor-β

純度

≥98%

名前と識別子

カノニカル・スマイル

CC1(CCC(C2=C1C=C3C=CC(=CC3=C2)C4=CC(=CS4)C(=O)O)(C)C)C

IUPAC Name

5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)thiophene-3-carboxylic acid

InChIKey

URUSABQSUCBGGJ-UHFFFAOYSA-N

INCHI

1S/C23H24O2S/c1-22(2)7-8-23(3,4)19-11-16-9-15(6-5-14(16)10-18(19)22)20-12-17(13-26-20)21(24)25/h5-6,9-13H,7-8H2,1-4H3,(H,24,25)

異性体SMILES

CC1(CCC(C2=C1C=C3C=CC(=CC3=C2)C4=CC(=CS4)C(=O)O)(C)C)C

分子量

364.5

Reaxy-Rn

13586495

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13586495&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Tetralins Thiophene carboxylic acids Heteroaromatic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Tetralin - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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

関連ターゲット（人間）

RORA Tchem Nuclear receptor ROR-alpha (1 Activities)

Discover Target: RORA

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

RORB Tchem Nuclear receptor ROR-beta (1 Activities)

Discover Target: RORB

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

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 36.45, Max Conc. mM: 100
• 分子量: 364.500 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 364.15 Da
• Monoisotopic Mass: 364.15 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 554.000
• 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