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

CAS: 317353-73-4 Cat. No.: T287170 분자식: C₂₈H₃₄N₄O₆ 분자량: 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

개요

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

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of integrin α4β1

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528767375
• 정식 스마일: 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
• 이성체 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
• 분자량: 522.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

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

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

Discover Target: ITGB1

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

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

Discover Target: ITGA4

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

Explore this target

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

MDCK (10148 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 52.26, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 26.13, Max Conc. mM: 50
• 분자량: 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