Toltrazuril sulfone - Moligand™, analytical standard , Allosteric modulator of neurotrophic receptor tyrosine kinase 1, CAS No.69004-04-2, Allosteric modulator of neurotrophic receptor tyrosine kinase 1

CAS: 69004-04-2 Cat. No.: T114360 Formula: C₁₈H₁₄F₃N₃O₆S Peso molecolare: 457.38

GRADE & PURITY Analytical standard, Moligand™

Synonyms

AC-28364 | DTXSID7048958 | Marquis Antiprotozoal Oral Paste | Q7227567 | 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione | ACD855 | ACD-855 | Toltrazuril sulfone | Tox21_113390 | BCP14930 | Toltrazuril sulf

Shipped In

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Specifications

Sinonimi

AC-28364 | DTXSID7048958 | Marquis Antiprotozoal Oral Paste | Q7227567 | 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione | ACD855 | ACD-855 | Toltrazuril sulfone | Tox21_113390 | BCP14930 | Toltrazuril sulf

Specifiche e purezza

Moligand™, analytical standard

Meccanismi biochimici e fisiologici

Ponazuril (INN, Toltrazuril sulfone), sold by the Bayer Corporation under the trade name Marquis, is a drug currently approved for the treatment of equine protozoal myeloencephalitis in horses, caused by Sarcocystis neurona. More recently

Spedito in

Normal

Grado

Moligand™, Standard analitico

Tipo di azione

ALLOSTERIC MODULATOR

Meccanismo d'azione

Allosteric modulator of neurotrophic receptor tyrosine kinase 1

Nomi e identificatori

Pubchem Sid

528771354

Sorrisi canonici

CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F

IUPAC Name

1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione

InChIKey

VBUNOIXRZNJNAD-UHFFFAOYSA-N

INCHI

1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

Isomeri SMILES

CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F

Peso molecolare

457.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Triazinones Toluenes 1,3,5-triazines Sulfones Heteroaromatic compounds Ureas Trihalomethanes Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Toluene - Triazinone - Triazine - 1,3,5-triazine - Sulfone - Sulfonyl - Heteroaromatic compound - Urea - Trihalomethane - Azacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Alkyl fluoride - Halomethane - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

Obiettivi associati (umani)

NTRK1 Tclin High affinity nerve growth factor receptor (0 Activities)

Discover Target: NTRK1

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

Obiettivi associati (non umani)

Toxoplasma gondii (4585 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 457.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 457.056 Da
• Monoisotopic Mass: 457.056 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 835.000
• 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