LG 100754 - Moligand™, ≥98% , Agonist of Peroxisome proliferator-activated receptor-γ;Antagonist of Retinoid X receptor-α;Antagonist of Retinoid X receptor-β;Antagonist of Retinoid X receptor-γ, CAS No.180713-37-5, Agonist of Peroxisome proliferator-activated receptor-γ;Antagonist of Retinoid X receptor-α;Antagonist of Retinoid X receptor-β;Antagonist of Retinoid X receptor-γ

CAS: 180713-37-5 Cat. No.: L286924 Molecular Weight: 396.56

GRADE & PURITY Moligand™, ≥98%

Synonyms

LGD 100754 | LG 100754 | (2E,4E,6Z)-3-Methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydro-naphthalen-2-yl)-octa-2,4,6-trienoic acid | (2e,4e,6z)-3-Methyl-7-(5,5,8,8-Tetramethyl-3-Propoxy-5,6,7,8-Tetrahydronaphthalen-2-Yl)octa-2,4,6-Trienoic Acid |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Application:

LG100754 (UVI 2112) is a modulator of RXR dimers. LG100754 acts as an antagonist of the homodimeric RXR:RXR, but as an agonist of the heterodimeric RXR:PPARα and RXR:PPARγ. LG100754 is an insulin sensitizer acting through RXR.

Specifications

Synonyms

LGD 100754 | LG 100754 | (2E, 4E, 6Z)-3-Methyl-7-(5, 5, 8, 8-tetramethyl-3-propoxy-5, 6, 7, 8-tetrahydro-naphthalen-2-yl)-octa-2, 4, 6-trienoic acid | (2e, 4e, 6z)-3-Methyl-7-(5, 5, 8, 8-Tetramethyl-3-Propoxy-5, 6, 7, 8-Tetrahydronaphthalen-2-Yl)octa-2, 4, 6-Trienoic Acid |

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

LG100754 is a unique RXR ligand that acts as an antagonist against RXR homodimers, but is a strong agonist for RXR:PPARα and RXR:PPARγ heterodimers. The compound does not have agonist activities for other RXR heterodimers containing LXR or GAR/FXR recepto

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, ANTAGONIST

Mechanism of action

Agonist of Peroxisome proliferator-activated receptor-γ;Antagonist of Retinoid X receptor-α;Antagonist of Retinoid X receptor-β;Antagonist of Retinoid X receptor-γ

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCOC1=CC2=C(C=C1C(=CC=CC(=CC(=O)O)C)C)C(CCC2(C)C)(C)C
• IUPAC Name: (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
• InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
• INCHI: 1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-
• Isomeric SMILES: CCCOC1=CC2=C(C=C1/C(=C\C=C\C(=C\C(=O)O)\C)/C)C(CCC2(C)C)(C)C
• Molecular Weight: 396.56
• Reaxy-Rn: 35598042
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35598042&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Retinoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Retinoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Retinoids
• Alternative Parents: Tetralins Bicyclic monoterpenoids Aromatic monoterpenoids Styrenes Phenol ethers Medium-chain fatty acids Methyl-branched fatty acids Alkyl aryl ethers Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Retinoid skeleton - Aromatic monoterpenoid - Bicyclic monoterpenoid - Monoterpenoid - Tetralin - Phenol ether - Styrene - Medium-chain fatty acid - Alkyl aryl ether - Branched fatty acid - Methyl-branched fatty acid - Fatty acid - Fatty acyl - Benzenoid - Unsaturated fatty acid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.
• 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)

RXRG Tclin Retinoic acid receptor RXR-gamma (2 Activities)

Discover Target: RXRG

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

RXRB Tclin Retinoic acid receptor RXR-beta (3 Activities)

Discover Target: RXRB

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

RXRA Tclin Retinoic acid receptor RXR-alpha (3 Activities)

Discover Target: RXRA

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

RARB Tclin Retinoic acid receptor beta (1 Activities)

Discover Target: RARB

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

RARA Tclin Retinoic acid receptor alpha (1 Activities)

Discover Target: RARA

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (0 Activities)

Discover Target: PPARG

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

RARA Tclin Retinoic acid receptor alpha (1324 Activities)

Discover Target: RARA

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

RARG Tclin Retinoic acid receptor gamma (1154 Activities)

Discover Target: RARG

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

RXRG Tclin Retinoid X receptor gamma (646 Activities)

Discover Target: RXRG

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

RARB Tclin Retinoic acid receptor beta (1232 Activities)

Discover Target: RARB

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 39.66, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 19.83, Max Conc. mM: 50
• Molecular Weight: 396.600 g/mol
• XLogP3: 8.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 396.266 Da
• Monoisotopic Mass: 396.266 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 665.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1