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 Summenformel: C₂₀H₂₂N₂O₅ Molekulargewicht: 370.4 EG-Nummer: 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

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Application

PROTAC

Specifications

Synonyme

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-

Spezifikationen & Reinheit

Moligand™, ≥97%

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Note

Moligand™

Aktionsart

ANTAGONIST, INHIBITOR

Mechanismus der Wirkung

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

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 488202968
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202968
• Kanonisches Lächeln: 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)
• Isomere SMILES: CC1=CC(=CC(=C1OCCO)C)C2=NC3=C(C(=CC(=C3)OC)OC)C(=O)N2
• Molekulargewicht: 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
    • Klasse Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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)

Chemische und physikalische Eigenschaften

• Löslichkeit: insoluble in H2O; ≥18.52 mg/mL in DMSO; ≥2.48 mg/mL in EtOH with gentle warming and ultrasonic
• Molekulargewicht: 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