10,10-difluoro TXA₂ - Moligand™ , Agonist of TP receptor, CAS No.121573-36-2, Agonist of TP receptor

CAS: 121573-36-2 Cat. No.: D598974

GRADE & PURITY Moligand™

Synonyms

(Z)-7-[(1S,2R,3R,5S)-6,6-Difluoro-3-[(E,3S)-3-Hydroxyoct-1-Enyl]-4,7-Dioxabicyclo[3.1.1]Heptan-2-Yl]Hept-5-Enoic Acid | 10,10-Difluoro-txa2 | (Z)-7-[(1S,3R,4R,5S)-7,7-difluoro-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic

Storage

Room temperature

Specifications

Synonyms

(Z)-7-[(1S, 2R, 3R, 5S)-6, 6-Difluoro-3-[(E, 3S)-3-Hydroxyoct-1-Enyl]-4, 7-Dioxabicyclo[3.1.1]Heptan-2-Yl]Hept-5-Enoic Acid | 10, 10-Difluoro-txa2 | (Z)-7-[(1S, 3R, 4R, 5S)-7, 7-difluoro-3-[(E, 3S)-3-hydroxyoct-1-enyl]-2, 6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of TP receptor

Names and Identifiers

• Canonical Smiles: CCCCCC(C=CC1C(C2C(C(O1)O2)(F)F)CC=CCCCC(=O)O)O
• IUPAC Name: (Z)-7-[(1S,3R,4R,5S)-7,7-difluoro-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
• InChIKey: GJCWJHMKKPOZIY-ZRUQSMBYSA-N
• INCHI: 1S/C20H30F2O5/c1-2-3-6-9-14(23)12-13-16-15(10-7-4-5-8-11-17(24)25)18-20(21,22)19(26-16)27-18/h4,7,12-16,18-19,23H,2-3,5-6,8-11H2,1H3,(H,24,25)/b7-4-,13-12+/t14-,15+,16+,18-,19-/m0/s1
• Isomeric SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H]2C([C@@H](O1)O2)(F)F)C/C=C\CCCC(=O)O)O
• Alternate CAS: 121573-36-2
• MeSH Entry Terms: 10,10-difluoro-TXA2;10,10-difluorothromboxane A2;10,10-difluorothromboxane A2, (5E,9alpha,11alpha,13E,15R)-isomer;10,10-difluorothromboxane A2, (5E,9alpha,11alpha,13E,15S)-isomer;10,10-difluorothromboxane A2, (5Z,9alpha,11alpha,13E,15R)-isomer
• Reaxy-Rn: 5856122
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5856122&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Eicosanoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Eicosanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Thromboxanes
• Alternative Parents: Long-chain fatty acids Halogenated fatty acids Heterocyclic fatty acids Hydroxy fatty acids Unsaturated fatty acids Oxanes 1,3-dioxanes Secondary alcohols Oxetanes Oxacyclic compounds Acetals Carboxylic acids Monocarboxylic acids and derivatives Alkyl fluorides Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Thromboxane - Long-chain fatty acid - Halogenated fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Meta-dioxane - Fatty acid - Unsaturated fatty acid - Oxane - Secondary alcohol - Oxetane - Acetal - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Carbonyl group - Alkyl fluoride - Alkyl halide - Organohalogen compound - Organofluoride - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring.
• 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)

TBXA2R Tclin Thromboxane A2 receptor (1 Activities)

Discover Target: TBXA2R

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