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 Formule: C₂₀H₂₂N₂O₅ Poids moléculaire: 370.4 Numéro CE: 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

Synonymes

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-

Spécifications et pureté

Moligand™, ≥97%

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

ANTAGONIST, INHIBITOR

Mécanisme d'action

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

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 488202968
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202968
• Sourires canoniques: 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)
• Isomères SMILES: CC1=CC(=CC(=C1OCCO)C)C2=NC3=C(C(=CC(=C3)OC)OC)C(=O)N2
• Poids moléculaire: 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
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

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)

Propriétés chimiques et physiques

• Solubilité: insoluble in H2O; ≥18.52 mg/mL in DMSO; ≥2.48 mg/mL in EtOH with gentle warming and ultrasonic
• Poids moléculaire: 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