Zaurategrast - Moligand™, ≥99% , Inhibitor of integrin α4β1;Inhibitor of integrin α4β7;Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor), CAS No.455264-31-0, Inhibitor of integrin α4β1;Inhibitor of integrin α4β7;Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor)

CAS: 455264-31-0 Cat. No.: Z126002 Molecular Weight: 521.42 EC Number: 630-608-7 PubChem CID: 10186367

GRADE & PURITY Moligand™, ≥99%

Synonyms

HY-70073 | AKOS016005046 | NCGC00378753-01 | DTXSID90196547 | Zaurategrast | CT7758 | CT-7758 | ZAURATEGRAST [WHO-DD] | (2S)-2-((2-Bromo-3-oxospiro(3.5)non-1-en-1-yl)amino)-3-(4-((2,7-naphthyridin-1-yl)amino)phenyl)propanoic acid | UNII-06A0IC74I3 | Q1668

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

HY-70073 | AKOS016005046 | NCGC00378753-01 | DTXSID90196547 | Zaurategrast | CT7758 | CT-7758 | ZAURATEGRAST [WHO-DD] | (2S)-2-((2-Bromo-3-oxospiro(3.5)non-1-en-1-yl)amino)-3-(4-((2, 7-naphthyridin-1-yl)amino)phenyl)propanoic acid | UNII-06A0IC74I3 | Q1668

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Zaurategrast(CDP-323) is an integrin inhibitor.

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

Mechanism of action

Inhibitor of integrin α4β1;Inhibitor of integrin α4β7;Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor)

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CCC2(CC1)C(=C(C2=O)Br)NC(CC3=CC=C(C=C3)NC4=NC=CC5=C4C=NC=C5)C(=O)O
• IUPAC Name: (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid
• InChIKey: KYHVWHYLKOHLKA-FQEVSTJZSA-N
• INCHI: 1S/C26H25BrN4O3/c27-21-22(26(23(21)32)10-2-1-3-11-26)31-20(25(33)34)14-16-4-6-18(7-5-16)30-24-19-15-28-12-8-17(19)9-13-29-24/h4-9,12-13,15,20,31H,1-3,10-11,14H2,(H,29,30)(H,33,34)/t20-/m0/s1
• Isomeric SMILES: C1CCC2(CC1)C(=C(C2=O)Br)N[C@@H](CC3=CC=C(C=C3)NC4=NC=CC5=C4C=NC=C5)C(=O)O
• PubChem CID: 10186367
• Molecular Weight: 521.42

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: Phenylpropanoic acids Amphetamines and derivatives L-alpha-amino acids Naphthyridines Aniline and substituted anilines Aminopyridines and derivatives Aralkylamines Imidolactams Heteroaromatic compounds Vinylogous amides Alpha-haloketones Amino acids Enamines Dialkylamines Carboxylic acids Bromoalkenes Azacyclic compounds Vinyl bromides Monocarboxylic acids and derivatives Organobromides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Naphthyridine - Amphetamine or derivatives - L-alpha-amino acid - Aniline or substituted anilines - Aralkylamine - Aminopyridine - Imidolactam - Benzenoid - Pyridine - Monocyclic benzene moiety - Alpha-haloketone - Vinylogous amide - Heteroaromatic compound - Ketone - Amino acid - Carboxylic acid - Secondary aliphatic amine - Enamine - Azacycle - Monocarboxylic acid or derivatives - Bromoalkene - Haloalkene - Organoheterocyclic compound - Secondary amine - Vinyl bromide - Vinyl halide - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - 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

Associated Targets(Human)

ITGA4 Tclin Integrin alpha-4 (0 Activities)

Discover Target: ITGA4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ITGB7 Tclin Integrin beta-7 (0 Activities)

Discover Target: ITGB7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ITGB1 Tclin Integrin beta-1 (0 Activities)

Discover Target: ITGB1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Molecular Weight: 521.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 520.111 Da
• Monoisotopic Mass: 520.111 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 804.000
• 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