TCS 2314 - Moligand™, ≥98% , Inhibitor of integrin α4β1, CAS No.317353-73-4, Inhibitor of integrin α4β1

CAS: 317353-73-4 Cat. No.: T287170 Formule: C₂₈H₃₄N₄O₆ Poids moléculaire: 522.59 PubChem CID: 11226207

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-[1-[(3S)-4-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

TCS 2314 (compound 3) is a selective very late antigen-4 (VLA-4, α4β1, CD49d/CD29) antagonist with an IC50 of 4.4 nM

Specifications

Synonymes

2-[1-[(3S)-4-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

Integrin very late antigen-4 (VLA-4;α4β1) antagonist (IC50= 4.4 nM). Blocks the activation of inflammatory cells.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of integrin α4β1

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528767375
• Sourires canoniques: CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N3CCOCC3C(=O)N4CCC(CC4)CC(=O)O
• IUPAC Name: 2-[1-[(3S)-4-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid
• InChIKey: ITXAAOWFOURIHK-DEOSSOPVSA-N
• INCHI: 1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)/t24-/m0/s1
• Isomères SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N3CCOC[C@H]3C(=O)N4CCC(CC4)CC(=O)O
• PubChem CID: 11226207
• Poids moléculaire: 522.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Alpha amino acids and derivatives Phenylacetamides Morpholine carboxylic acids and derivatives N-acylpiperidines Toluenes Tertiary carboxylic acid amides Ureas Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - N-phenylurea - Phenylacetamide - Morpholine-3-carboxylic acid or derivatives - N-acyl-piperidine - Toluene - Morpholine - Oxazinane - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Urea - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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

Cibles associées (humaines)

ITGA4 Tclin Integrin alpha-4 (0 Activities)

Discover Target: ITGA4

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

ITGB1 Tclin Integrin beta-1 (0 Activities)

Discover Target: ITGB1

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ITGB1 Tclin Integrin alpha-4/beta-1 (2269 Activities)

Discover Target: ITGB1

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ITGA4 Tclin Integrin alpha-4/beta-7 (610 Activities)

Discover Target: ITGA4

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Hdac6 Histone deacetylase 6 (222 Activities)

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Rattus norvegicus (775804 Activities)

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MDCK (10148 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 52.26, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 26.13, Max Conc. mM: 50
• Poids moléculaire: 522.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 522.248 Da
• Monoisotopic Mass: 522.248 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 837.000
• 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