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 분자식: C₂₃H₂₄O₂S 분자량: 364.5

등급 & 순도 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

사양

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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).

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

AGONIST

작동 메커니즘

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

순수함

≥98%

이름과 식별자

정식 스마일

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)

이성체 SMILES

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

분자량

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
    • 분류 Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 36.45, Max Conc. mM: 100
• 분자량: 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