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 Formula: C₂₃H₂₄O₂S Molecular Weight: 364.5

GRADE & PURITY 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

Specifications

Synonyms

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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).

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

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

Purity

≥98%

Names and Identifiers

Canonical Smiles

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)

Isomeric SMILES

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

Molecular Weight

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
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 36.45, Max Conc. mM: 100
• Molecular Weight: 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