Seratrodast - ≥97% , CAS No.112665-43-7

CAS: 112665-43-7 Cat. No.: S160980 Fórmula: C₂₂H₂₆O₄ Peso molecular: 354.45 Número CE: 692-169-8 PubChem CID: 2449

GRAU & PUREZA ≥97%

Synonyms

(+/-)-2,4,5-TRIMETHYL-3,6-DIOXO-.ZETA.-PHENYL-1,4-CYCLOHEXADIENE-1-HEPTANOIC ACID | J-002813 | SERATRODAST [USAN] | 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)heptanoic acid | 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificações

Sinónimos

(+/-)-2,4,5-TRIMETHYL-3,6-DIOXO-.ZETA.-PHENYL-1,4-CYCLOHEXADIENE-1-HEPTANOIC ACID | J-002813 | SERATRODAST [USAN] | 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)heptanoic acid | 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl

Especificações e pureza

≥97%

Mecanismos bioquímicos e fisiológicos

Potent and selective TXA 2 antagonist (IC 50 = 7-350 nM). Shows bronchiodilatory effects in vivo. Orally active.Seratrodast is a thromboxane A2 (TXA2) receptor (TP receptor) antagonist with anti-asthmatic activity. Seratrodast inhibits the bronchconstrict

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

488179706

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179706

Sorrisos canónicos

CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C

IUPAC Name

7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

InChIKey

ZBVKEHDGYSLCCC-UHFFFAOYSA-N

INCHI

1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)

SMILES isoméricas

CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C

PubChem CID

2449

Peso molecular

354.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Neoflavonoids
      • Subclass Dalbergiones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Neoflavonoids
• Subclass: Dalbergiones
• Intermediate Tree Nodes: Not available
• Direct Parent: Dalbergiones
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids P-benzoquinones Medium-chain fatty acids Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dalbergione skeleton - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Medium-chain fatty acid - Quinone - P-benzoquinone - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dalbergiones. These are quinone derivatives containing a dalbergione moiety, which consists of a 1-4 quinone conjugated to a phenyl group at ring carbon 2.
• 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

Alvos associados (humanos)

TBXA2R Tclin Thromboxane A2 receptor (1 Activities)

Discover Target: TBXA2R

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

Propriedades químicas e físicas

• Sensibilidade: Heat Sensitive
• Ponto de fusão (°C): 128 °C
• Peso molecular: 354.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 354.183 Da
• Monoisotopic Mass: 354.183 Da
• Topological Polar Surface Area: 71.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 633.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1