AER-271 - ≥98% , CAS No.634913-39-6

CAS: 634913-39-6 Cat. No.: A649710 Peso molecular: 463.65 PubChem CID: 10412080

GRADE & PURITY ≥98%

Synonyms

2-(3,5-bis(Trifluoromethyl)phenylcarbamoyl)-4-chlorophenyl dihydrogen phosphate | AER-270 phosphate | AER-270 precursor | AER-270 prodrug | IMD-0354 phosphate | IMD-0354 precursor | IMD-0354 prodrug | N-[3,5-bis(Trifluoromethyl)phenyl]-5-chloro-2-(phosph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

AER-271 is an inhibitor of aquaporin-4.
In Vivo：Treatment with AER-271 ameliorated early cerebral edema measured at 3 h after CA vs vehicle treated rats. This treatment also attenuated early NDS. In contrast to rats treated with vehicle after CA, rats treated with AER-271 did not develop significant neuronal death or neuroinflammation as compared to sham.
IC50& Target:Aquaporin-4 (AQP4)

Specifications

Sinónimos

2-(3, 5-bis(Trifluoromethyl)phenylcarbamoyl)-4-chlorophenyl dihydrogen phosphate | AER-270 phosphate | AER-270 precursor | AER-270 prodrug | IMD-0354 phosphate | IMD-0354 precursor | IMD-0354 prodrug | N-[3, 5-bis(Trifluoromethyl)phenyl]-5-chloro-2-(phosph

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

AER-271 is a phosphonate precursor (prodrug) form of the selective aquaporin 4 (AQP4) inhibitor IMD-0354 (AER-270; hu/m/r IC50 = 420/390/210 nM using respective CHO AQP4 transfectants) with >5000-fold enhanced solubility. AER-271 is rapidly converted to A

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)OP(=O)(O)O
• IUPAC Name: [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] dihydrogen phosphate
• InChIKey: WSHXPHFIHYXZKC-UHFFFAOYSA-N
• INCHI: 1S/C15H9ClF6NO5P/c16-9-1-2-12(28-29(25,26)27)11(6-9)13(24)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6H,(H,23,24)(H2,25,26,27)
• Isómeros SMILES: C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)OP(=O)(O)O
• PubChem CID: 10412080
• Términos de entrada MeSH: 2-((3,5-Bis(trifluoromethyl) phenyl)carbamoyl)-4-chlorophenyl dihydrogen phosphate;AER-271
• Peso molecular: 463.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenyl phosphates Trifluoromethylbenzenes 3-halobenzoic acids and derivatives Benzamides Phenoxy compounds Benzoyl derivatives Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Phenyl phosphate - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Trifluoromethylbenzene - Aryl phosphomonoester - Aryl phosphate - Benzamide - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - Halobenzene - Chlorobenzene - Aryl chloride - Organic phosphoric acid derivative - Phosphoric acid ester - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Alkyl fluoride - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Propiedades químicas y físicas

• Solubilidad: DMSO : 125 mg/mL (269.60 mM; Need ultrasonic)
• Peso molecular: 463.650 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 462.981 Da
• Monoisotopic Mass: 462.981 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 620.000
• 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