AF40431 - ≥98% , CAS No.181125-92-8

CAS: 181125-92-8 Cat. No.: A649655 Peso molecular: 319.35 PubChem CID: 5391672

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

AF40431, the first reported small-molecule ligand of sortilin, has an IC 50 of 4.4 µM and a K d of 0.7 µM . AF40431 is bound in the neurotensin-binding site of sortilin

Form:Solid

IC50& Target:IC50: 4.4 µM (sortilin)\nKd: 0.7 µM (sortilin)

Specifications

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

AF40431, the first reported small-molecule ligand of sortilin, has an IC 50 of 4.4 µM and a K d of 0.7 µM . AF40431 is bound in the neurotensin-binding site of sortilin.

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.

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=O)OC2=C1C=CC(=C2CNC(CC(C)C)C(=O)O)O
• IUPAC Name: (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid
• InChIKey: YPJLUCAXHFPZJD-ZDUSSCGKSA-N
• INCHI: 1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1
• Isómeros SMILES: CC1=CC(=O)OC2=C1C=CC(=C2CN[C@@H](CC(C)C)C(=O)O)O
• PubChem CID: 5391672
• Términos de entrada MeSH: AF40431
• Peso molecular: 319.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Leucine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Leucine and derivatives
• Alternative Parents: 7-hydroxycoumarins 1-benzopyrans L-alpha-amino acids Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Heteroaromatic compounds Amino acids Lactones Oxacyclic compounds Dialkylamines Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Leucine or derivatives - 7-hydroxycoumarin - Hydroxycoumarin - Coumarin - Alpha-amino acid - Benzopyran - L-alpha-amino acid - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Amino acid - Lactone - Carboxylic acid - Secondary aliphatic amine - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Secondary amine - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 25 mg/mL (78.28 mM; ultrasonic and adjust pH to 1 with TFA)
• Peso molecular: 319.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 319.142 Da
• Monoisotopic Mass: 319.142 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 487.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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