Seratrodast - 10mM in DMSO , CAS No.112665-43-7

CAS: 112665-43-7 Cat. No.: S420660 Fórmula: C₂₂H₂₆O₄ Peso molecular: 354.45 Número EC: 692-169-8 PubChem CID: 2449

CALIDAD & PUREZA 10mM in DMSO

Synonyms

SERATRODAST|112665-43-7|Bronica|7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid|Abbott 73001|ABT-001|AA-2414|Abbott-73001|AA 2414|(+-)-7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid|103185-78-0|A-73001|NSC-7596

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificaciones

Sinónimos

SERATRODAST | 112665-43-7 | Bronica | 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid | Abbott 73001 | ABT-001 | AA-2414 | Abbott-73001 | AA 2414 | (+-)-7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid | 103185-78-0 | A-73001 | NSC-7596

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Potent and selective TXA 2 antagonist (IC 50 = 7-350 nM). Shows bronchiodilatory effects in vivo. Orally active.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

Pubchem Sid

528771194

Sonrisas canónicas

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)

Isómeros SMILES

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
    • Clase Neoflavonoids
      • Subclass Dalbergiones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Objetivos asociados (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)

Propiedades químicas y físicas

• Sensibilidad: Heat Sensitive
• Punto de fusión (°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