Zaurategrast ethyl ester - ≥99% , Integrin alpha-4 inhibitor, CAS No.455264-30-9, Integrin alpha-4 inhibitor

CAS: 455264-30-9 Cat. No.: Z648615 Molecular Weight: 549.46 PubChem CID: 23394557

GRADE & PURITY ≥99%

Synonyms

Zaurategrast ethyl ester | CHEMBL4297363 | L-Phenylalanine, N-(2-bromo-3-oxospiro(3.5)non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylamino)-, ethyl ester | HY-75385 | (S)-ethyl 3-(4-(2,7-naphthyridin-1-ylamino)phenyl)-2-(2-bromo-3-oxospiro[3.5]non-1-en-1-ylamino)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Zaurategrast ethyl ester (CDP323), the ethyl ester proagent of CT7758 , is a α4β1 / α4β7 integrin antagonist used for the treatment of inflammatory and autoimmune disorders .

In Vitro

Zaurategrast ethyl ester (CDP323), an ethyl ester prodrug of CT7758, shows some improvements in increasing mass transfer. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:α4β1/α4β7 integrin

Specifications

Synonyms

Zaurategrast ethyl ester | CHEMBL4297363 | L-Phenylalanine, N-(2-bromo-3-oxospiro(3.5)non-1-en-1-yl)-4-(2, 7-naphthyridin-1-ylamino)-, ethyl ester | HY-75385 | (S)-ethyl 3-(4-(2, 7-naphthyridin-1-ylamino)phenyl)-2-(2-bromo-3-oxospiro[3.5]non-1-en-1-ylamino)

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Zaurategrast ethyl ester (CDP323), the ethyl ester proagent of CT7758, is a α4β1 / α4β7 integrin antagonist used for the treatment of inflammatory and autoimmune disorders.

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.

Action Type

INHIBITOR

Mechanism of action

Integrin alpha-4 inhibitor

Purity

≥99%

Product Properties

• ALogP: 6.1

Names and Identifiers

• Canonical Smiles: CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br
• IUPAC Name: ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
• InChIKey: QCYAXXZCQKMTMO-QFIPXVFZSA-N
• INCHI: 1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1
• Isomeric SMILES: CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br
• PubChem CID: 23394557
• Molecular Weight: 549.46

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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: Alpha amino acid esters Naphthyridines Amphetamines and derivatives Aniline and substituted anilines Aminopyridines and derivatives Fatty acid esters Aralkylamines Imidolactams Vinylogous amides Alpha-haloketones Heteroaromatic compounds Carboxylic acid esters Vinyl bromides Monocarboxylic acids and derivatives Enamines Dialkylamines Bromoalkenes Azacyclic compounds Organobromides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - Naphthyridine - Amphetamine or derivatives - Aniline or substituted anilines - Fatty acid ester - Aralkylamine - Aminopyridine - Monocyclic benzene moiety - Fatty acyl - Pyridine - Imidolactam - Benzenoid - Alpha-haloketone - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Ketone - Azacycle - Secondary aliphatic amine - Enamine - Bromoalkene - Haloalkene - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Vinyl halide - Secondary amine - Vinyl bromide - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

Chemical and Physical Properties

• Solubility: DMSO : 150 mg/mL (273.00 mM; Need ultrasonic)
• Molecular Weight: 549.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 548.142 Da
• Monoisotopic Mass: 548.142 Da
• Topological Polar Surface Area: 93.200 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 835.000
• 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