AF40431 - Moligand™, ≥98% , CAS No.181125-92-8

CAS: 181125-92-8 Cat. No.: A649655 Molecular Weight: 319.35 PubChem CID: 5391672

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC(=O)OC2=C1C=CC(=C2CN[C@@H](CC(C)C)C(=O)O)O
• PubChem CID: 5391672
• MeSH Entry Terms: AF40431
• Molecular Weight: 319.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 25 mg/mL (78.28 mM; ultrasonic and adjust pH to 1 with TFA)
• Molecular Weight: 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