Apabetalone - Moligand™, ≥97% , Antagonist of bromodomain containing 2;Antagonist of bromodomain containing 3;Inhibitor of bromodomain containing 3;Antagonist of bromodomain containing 4, CAS No.1044870-39-4, Antagonist of bromodomain containing 2;Antagonist of bromodomain containing 3;Inhibitor of bromodomain containing 3;Antagonist of bromodomain containing 4

CAS: 1044870-39-4 Cat. No.: A171804 分子式: C₂₀H₂₂N₂O₅ 分子量: 370.4 EC番号: 812-112-4

GRADE & PURITY Moligand™, ≥97%

Synonyms

EN300-7408723 | SCHEMBL17002023 | DB12000 | HY-16652 | 2-(4-(2-hydroxyethoxy)-3,5-dimethylphenyl)-5,7-dimethoxy-4(1H)-quinazolinone | AC-10621 | 2-(4-(2-Hydroxyethoxy)-3,5-dimethylphenyl)-5,7-dimethoxyquinazolin-4(3H)-one | UNII-8R4A7GDZ1D | RVX208 | RVX-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

PROTAC

Specifications

同義語

EN300-7408723 | SCHEMBL17002023 | DB12000 | HY-16652 | 2-(4-(2-hydroxyethoxy)-3,5-dimethylphenyl)-5,7-dimethoxy-4(1H)-quinazolinone | AC-10621 | 2-(4-(2-Hydroxyethoxy)-3,5-dimethylphenyl)-5,7-dimethoxyquinazolin-4(3H)-one | UNII-8R4A7GDZ1D | RVX208 | RVX-

仕様と純度

Moligand™, ≥97%

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, INHIBITOR

作用メカニズム

Antagonist of bromodomain containing 2;Antagonist of bromodomain containing 3;Inhibitor of bromodomain containing 3;Antagonist of bromodomain containing 4

純度

≥97%

名前と識別子

• パブケム・シド: 488202968
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488202968
• カノニカル・スマイル: CC1=CC(=CC(=C1OCCO)C)C2=NC3=C(C(=CC(=C3)OC)OC)C(=O)N2
• IUPAC Name: 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
• InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
• INCHI: 1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
• 異性体SMILES: CC1=CC(=CC(=C1OCCO)C)C2=NC3=C(C(=CC(=C3)OC)OC)C(=O)N2
• 分子量: 370.4
• Reaxy-Rn: 18444347
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18444347&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: m-Xylenes Phenoxy compounds Anisoles Pyrimidones Alkyl aryl ethers Vinylogous esters Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Phenoxy compound - Anisole - M-xylene - Xylene - Phenol ether - Alkyl aryl ether - Pyrimidone - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Vinylogous ester - Vinylogous amide - Ether - Azacycle - Alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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）

BRD4 Tchem Bromodomain-containing protein 4 (19 Activities)

Discover Target: BRD4

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

BRDT Tchem Bromodomain testis-specific protein (2 Activities)

Discover Target: BRDT

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

BRD3 Tchem Bromodomain-containing protein 3 (9 Activities)

Discover Target: BRD3

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

BRD2 Tchem Bromodomain-containing protein 2 (7 Activities)

Discover Target: BRD2

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

化学的性質と物理的性質

• 溶解度: insoluble in H2O; ≥18.52 mg/mL in DMSO; ≥2.48 mg/mL in EtOH with gentle warming and ultrasonic
• 分子量: 370.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 370.153 Da
• Monoisotopic Mass: 370.153 Da
• Topological Polar Surface Area: 89.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 542.000
• 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