Ro 41-5253 - Moligand™, ≥99% , Antagonist of Retinoic acid receptor-α, CAS No.144092-31-9, Antagonist of Retinoic acid receptor-α

CAS: 144092-31-9 Cat. No.: R275860 Molecular Weight: 484.7 PubChem CID: 5312120

GRADE & PURITY Moligand™, ≥99%

Synonyms

NCGC00485412-01 | Ro 415253 | Ro 41-5253 | SCHEMBL4183654 | MS-29010 | 4-((E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl)benzoic acid | Ro415253 | Ro-415253 | Ro-41-5253 | ro41-5253 | Q27088587 | R0-415253 | AKOS040749341

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

NCGC00485412-01 | Ro 415253 | Ro 41-5253 | SCHEMBL4183654 | MS-29010 | 4-((E)-2-(7-Heptoxy-4, 4-dimethyl-1, 1-dioxo-2, 3-dihydrothiochromen-6-yl)prop-1-enyl)benzoic acid | Ro415253 | Ro-415253 | Ro-41-5253 | ro41-5253 | Q27088587 | R0-415253 | AKOS040749341

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Potent, selective retinoic acid receptor (RAR) antagonist (IC 50 values are 60 nM, 2400 nM and 3300 nM for RARα, RARβ and RARγ, respectively). Active in vitro .

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of Retinoic acid receptor-α

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCCCCCOC1=CC2=C(C=C1C(=CC3=CC=C(C=C3)C(=O)O)C)C(CCS2(=O)=O)(C)C
• IUPAC Name: 4-[(E)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid
• InChIKey: JEIWQRITHXYGIF-LVZFUZTISA-N
• INCHI: 1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)/b20-17+
• Isomeric SMILES: CCCCCCCOC1=CC2=C(C=C1/C(=C/C3=CC=C(C=C3)C(=O)O)/C)C(CCS2(=O)=O)(C)C
• PubChem CID: 5312120
• Molecular Weight: 484.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Thiochromanes Benzoic acids 1-benzothiopyrans Styrenes Benzoyl derivatives Alkyl aryl ethers Thiopyrans Sulfones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Stilbene - Thiochromane - Benzoic acid or derivatives - Benzoic acid - 1-benzothiopyran - Benzothiopyran - Benzoyl - Styrene - Alkyl aryl ether - Monocyclic benzene moiety - Thiopyran - Benzenoid - Sulfone - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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)

RARA Tclin Retinoic acid receptor alpha (0 Activities)

Discover Target: RARA

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

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM and in ethanol to 25 mM (with warming)
• Molecular Weight: 484.600 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 484.228 Da
• Monoisotopic Mass: 484.228 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 801.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1