Etrumadenant (AB928) - Moligand™, ≥98% , Adenosine A2b receptor antagonist, CAS No.2239273-34-6, Adenosine A2b receptor antagonist

CAS: 2239273-34-6 Cat. No.: E414426 分子式: C₂₃H₂₂N₈O  分子量: 426.47

GRADE & PURITY Moligand™, ≥98%

Synonyms

BS-16547 | SW220149-1 | Etrumadenant [USAN] | N1204 | MFCD32263040 | U30 | EN300-7563176 | BCP33220 | Benzonitrile, 3-[2-amino-6-[1-[[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]methyl]-1H-1,2,3-triazol-4-yl]-4-pyrimidinyl]-2-methyl- | 3-(2-Amino-6-(1-((6-(2-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Etrumadenant (AB928) Etrumadenant (AB928, A2aR/A2bR antagonist-1) is a novel dual A2aR/A2bR antagonist with Kd of 1.4 nM and 2 nM for A2aR and A2bR, respectively.

Targets

A2AR (Cell-free assay); A2bR (Cell-free assay) 1.4 nM(Kd); 2 nM(Kd)

In vitro

Consistent with the ability of adenosine to suppress immune function, AB928 inhibits the ability of adenosine to suppress CD4 or CD8 T cell activation.

In vivo

Established AT-3-OVA tumors treated with AB928 alone has a small but significant decrease in their growth rate. Concurrent treatment with AB928 and chemotherapy results in significantly reduced tumor growth rates, when compared to chemotherapy alone.

Cell Research(from reference)

Cell lines：CD4+ T cells, CD8+ T cells 

Concentrations：1 nM, 3 nM, 10 nM, 30 nM 

Specifications

同義語

BS-16547 | SW220149-1 | Etrumadenant [USAN] | N1204 | MFCD32263040 | U30 | EN300-7563176 | BCP33220 | Benzonitrile, 3-[2-amino-6-[1-[[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]methyl]-1H-1,2,3-triazol-4-yl]-4-pyrimidinyl]-2-methyl- | 3-(2-Amino-6-(1-((6-(2-

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Etrumadenant (AB928, A2aR/A2bR antagonist-1) is a novel dual A2aR/A2bR antagonist with Kd of 1.4 nM and 2 nM for A2aR and A2bR, respectively.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Adenosine A2b receptor antagonist

純度

≥98%

製品の性質

• ALogP: 1.4

名前と識別子

• パブケム・シド: 528764431
• カノニカル・スマイル: CC1=C(C=CC=C1C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)O)C#N
• IUPAC Name: 3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
• InChIKey: BUXIAWLTBSXYSW-UHFFFAOYSA-N
• INCHI: 1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)
• 異性体SMILES: CC1=C(C=CC=C1C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)O)C#N
• 分子量: 426.47
• Reaxy-Rn: 33213467
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33213467&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Benzonitriles Toluenes Aminopyrimidines and derivatives Pyridines and derivatives Triazoles Tertiary alcohols Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylpyrimidine - 4-phenylpyrimidine - Benzonitrile - Toluene - Aminopyrimidine - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - 1,2,3-triazole - Tertiary alcohol - Azole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

関連ターゲット（人間）

ADORA2A Tclin Adenosine receptor A2a (0 Activities)

Discover Target: ADORA2A

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

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

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

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

Discover Target: ADORA2B

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 85 mg/mL (199.31 mM); Ethanol: 5 mg/mL (11.72 mM); Water: Insoluble
• 分子量: 426.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 426.192 Da
• Monoisotopic Mass: 426.192 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 680.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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