L-783483 - Moligand™ , Agonist of Liver X receptor-α;Agonist of Liver X receptor-β;Agonist of Peroxisome proliferator-activated receptor-β/δ;Agonist of Peroxisome proliferator-activated receptor-γ, CAS No.L611419, Agonist of Liver X receptor-α;Agonist of Liver X receptor-β;Agonist of Peroxisome proliferator-activated receptor-β/δ;Agonist of Peroxisome proliferator-activated receptor-γ

CAS: L611419 Cat. No.: L611419 PubChem CID: 9935197

GRADE & PURITY Moligand™

Synonyms

F₃MethylAA

Storage

Room temperature

Specifications

Synonyms

F₃MethylAA

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of Liver X receptor-α;Agonist of Liver X receptor-β;Agonist of Peroxisome proliferator-activated receptor-β/δ;Agonist of Peroxisome proliferator-activated receptor-γ

Names and Identifiers

• Canonical Smiles: CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1onc2C(F)(F)F
• IUPAC Name: 2-[3-chloro-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]acetic acid
• InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
• INCHI: 1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
• Isomeric SMILES: CCCC1=C(C=CC2=C1ON=C2C(F)(F)F)OCCCSC3=C(C=C(C=C3)CC(=O)O)Cl
• PubChem CID: 9935197

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzisoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazoles
• Alternative Parents: Thiophenol ethers Phenol ethers Alkyl aryl ethers Alkylarylthioethers Chlorobenzenes Aryl chlorides Isoxazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organofluorides Alkyl fluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - Aryl thioether - Thiophenol ether - Phenol ether - Alkyl aryl ether - Halobenzene - Alkylarylthioether - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Isoxazole - Thioether - Carboxylic acid derivative - Carboxylic acid - Sulfenyl compound - Ether - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen 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(Human)

NR1H2 Tchem Oxysterols receptor LXR-beta (7 Activities)

Discover Target: NR1H2

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

NR1H3 Tchem Oxysterols receptor LXR-alpha (7 Activities)

Discover Target: NR1H3

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

PPARD Tchem Peroxisome proliferator-activated receptor delta (7 Activities)

Discover Target: PPARD

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (2 Activities)

Discover Target: PPARG

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

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

NR1H3 Tchem LXR-alpha (2891 Activities)

Discover Target: NR1H3

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

NR1H2 Tchem LXR-beta (3841 Activities)

Discover Target: NR1H2

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 487.900 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 487.083 Da
• Monoisotopic Mass: 487.083 Da
• Topological Polar Surface Area: 97.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 614.000
• 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