AGN 194310 - Moligand™,≥98% , CAS No.229961-45-9

CAS: 229961-45-9 Cat. No.: A648242 Molecular Weight: 424.55 PubChem CID: 9867046

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-[[4-(4-ethylphenyl)-2,2-dimethyl-(2H)-thiochromen-6-yl]-ethynyl]-benzoic acid | 4[[4-(4-ethylphenyl)-2,2-dimethyl-(2H)-thiochromen-6-yl]-ethynyl]-benzoic acid | AGN 194310 | V2W3I5K9O0 | LHUPKWKWYWOMSK-UHFFFAOYSA-N | MS-27471 | AGN194310 | AGN-194310 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AGN 194310 is a high affinity, potent and selective retinioic acid receptors (RARs) pan-antagonist with Kd values of 3 nM, 2 nM, 5 nM for RARα, RARβ, RARγ, respectively. AGN 194310 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

Specifications

Synonyms

4-[[4-(4-ethylphenyl)-2, 2-dimethyl-(2H)-thiochromen-6-yl]-ethynyl]-benzoic acid | 4[[4-(4-ethylphenyl)-2, 2-dimethyl-(2H)-thiochromen-6-yl]-ethynyl]-benzoic acid | AGN 194310 | V2W3I5K9O0 | LHUPKWKWYWOMSK-UHFFFAOYSA-N | MS-27471 | AGN194310 | AGN-194310 |

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

AGN 194310 (VTP-194310) is a high affinity, potent and selective retinioic acid receptors (RARs) pan-antagonist with K d values of 3 nM, 2 nM, 5 nM for RARα , RARβ , RARγ , 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

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C
• IUPAC Name: 4-[2-[4-(4-ethylphenyl)-2,2-dimethylthiochromen-6-yl]ethynyl]benzoic acid
• InChIKey: LHUPKWKWYWOMSK-UHFFFAOYSA-N
• INCHI: 1S/C28H24O2S/c1-4-19-7-12-22(13-8-19)25-18-28(2,3)31-26-16-11-21(17-24(25)26)6-5-20-9-14-23(15-10-20)27(29)30/h7-18H,4H2,1-3H3,(H,29,30)
• Isomeric SMILES: CCC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C
• Alternate CAS: 229961-45-9
• PubChem CID: 9867046
• MeSH Entry Terms: 4-((4-(4-ethylphenyl)-2,2-dimethyl-(2H)-thiochromen-6-yl)ethynyl)benzoic acid;AGN 194310;AGN-194310
• Molecular Weight: 424.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiochromenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiochromenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromenes
• Alternative Parents: Benzoic acids 1-benzothiopyrans Benzoyl derivatives Alkylarylthioethers Thiopyrans Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2h-thiochromene - Benzoic acid or derivatives - 1-benzothiopyran - Benzothiopyran - Benzoic acid - Aryl thioether - Benzoyl - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Thiopyran - Thioether - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that a sulfur atom replaces the oxygen atom.
• 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(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (117.77 mM; ultrasonic and warming and heat to 60°C) H2O : 1 mg/mL (2.36 mM; Need ultrasonic)
• Molecular Weight: 424.600 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 424.15 Da
• Monoisotopic Mass: 424.15 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 737.000
• 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