N-ciclopentil-N,N-dimetil-3,4-bis(tetradeciloxi)-bencenometanaminio, yoduro , CAS No.1202208-36-3

CAS: 1202208-36-3 Cat. No.: N343863 Peso molecular: 756 PubChem CID: 25223004

Synonyms

MS-31339 | CAY10614 | N-{[3,4-BIS(TETRADECYLOXY)PHENYL]METHYL}-N,N-DIMETHYLCYCLOPENTANAMINIUM IODIDE | AKOS040756392 | SCHEMBL669749 | cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium;iodide | N-(3,4-Bis(tetradecyloxy)benzyl)-N,N-dimethylcy

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

El lípido A es un componente rico en lípidos de la endotoxina, también conocida como lipopolisacárido (LPS), que a su vez forma parte de la membrana externa de las bacterias Gram negativas. El lípido A activa el receptor toll-like 4 (TLR4), iniciando una respuesta inmunitaria. Es un antagonista de la activación de TLR4 por el lípido A, que presenta un valor IC50 de 1,68 μM en un ensayo celular con células modificadas de riñón embrionario humano (HEK). No afecta significativamente a la viabilidad de las células HEK. En un modelo de sepsis, esta sustancia química mejora espectacular y significativamente la supervivencia de ratones a los que se administró LPS intraperitoneal

Specifications

Sinónimos

MS-31339 | CAY10614 | N-{[3, 4-BIS(TETRADECYLOXY)PHENYL]METHYL}-N, N-DIMETHYLCYCLOPENTANAMINIUM IODIDE | AKOS040756392 | SCHEMBL669749 | cyclopentyl-[[3, 4-di(tetradecoxy)phenyl]methyl]-dimethylazanium;iodide | N-(3, 4-Bis(tetradecyloxy)benzyl)-N, N-dimethylcy

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Tipo de acción

ANTAGONIST

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCCCCOC1=C(C=C(C=C1)C[N+](C)(C)C2CCCC2)OCCCCCCCCCCCCCC.[I-]
• IUPAC Name: cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium;iodide
• InChIKey: UXOPVNPWTUWUEA-UHFFFAOYSA-M
• INCHI: 1S/C42H78NO2.HI/c1-5-7-9-11-13-15-17-19-21-23-25-29-35-44-41-34-33-39(38-43(3,4)40-31-27-28-32-40)37-42(41)45-36-30-26-24-22-20-18-16-14-12-10-8-6-2;/h33-34,37,40H,5-32,35-36,38H2,1-4H3;1H/q+1;/p-1
• Isómeros SMILES: CCCCCCCCCCCCCCOC1=C(C=C(C=C1)C[N+](C)(C)C2CCCC2)OCCCCCCCCCCCCCC.[I-]
• PubChem CID: 25223004
• Peso molecular: 756

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Phenoxy compounds Phenol ethers Benzylamines Aralkylamines Alkyl aryl ethers Tetraalkylammonium salts Organic zwitterions Organic iodide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Ether - Organic salt - Organic iodide salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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 (no humanos)

Iap Intestinal alkaline phosphatase (419 Activities)

Discover Target: Iap

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 756.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 31
• Exact Mass: 755.508 Da
• Monoisotopic Mass: 755.508 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 630.000
• 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: 2

XLogP3