BRD0705 - ≥98% , CAS No.2056261-41-5

CAS: 2056261-41-5 Cat. No.: B414436 Formule: C₂OH₂₃N₃O Poids moléculaire: 321.42

GRADE & PURITY ≥98%

Synonyms

5H-​Pyrazolo[3,​4-​b]​quinolin-​5-​one,4-​ethyl-​1,​2,​4,​6,​7,​8-​hexahydro-​7,​7-​dimethyl-​4-​phenyl-​,(4S)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

GSK3α (Cell-free assay); GSK3β (Cell-free assay); GSK3α (Cell-free assay) 66 nM; 515 nM(Kd); 4.8 μM(Kd)

In vitro

BRD0705 inhibits kinase function and does not stabilize β-catenin, mitigating potential neoplastic concerns. BRD0705 induces myeloid differentiation and impairs colony formation in AML cells while no effect is observed on normal hematopoietic cells.

BRD0705 impairs leukemia initiation and prolongs survival in AML mouse models.

Cell Research(from reference)

Cell lines：HEK 293T, HL-60, U937, TF-1, NB-4, MV4–11, MOLM-13, Mononuclear cells 

Concentrations：20 μM 

Incubation Time：24 hours 

Specifications

Synonymes

5H-​Pyrazolo[3,​4-​b]​quinolin-​5-​one,4-​ethyl-​1,​2,​4,​6,​7,​8-​hexahydro-​7,​7-​dimethyl-​4-​phenyl-​,(4S)​-

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

BRD0705 is a potent, paralog selective and orally active inhibitor of GSK3α (Glycogen synthase kinase 3α) with IC50 of 66 nM and Kd of 4.8 μM. BRD0705 also inhibits GSK3β with IC50 of 515 nM. BRD0705 can be used for acute myeloid leukemia (AML).

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.

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528763514

Sourires canoniques

CCC1(C2=C(NC3=C1C(=O)CC(C3)(C)C)NN=C2)C4=CC=CC=C4

IUPAC Name

(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

InChIKey

NCKLQXXBRWCYMA-FQEVSTJZSA-N

INCHI

1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1

Isomères SMILES

CC[C@@]1(C2=C(NC3=C1C(=O)CC(C3)(C)C)NN=C2)C4=CC=CC=C4

Poids moléculaire

321.42

Reaxy-Rn

41305459

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41305459&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Secondary alkylarylamines Cyclohexenones Imidolactams Benzene and substituted derivatives Vinylogous amides Pyrazoles Heteroaromatic compounds Enamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Cyclohexenone - Secondary aliphatic/aromatic amine - Imidolactam - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Pyrazole - Azole - Ketone - Azacycle - Secondary amine - Enamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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

Cibles associées (humaines)

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 64 mg/mL (199.11 mM); Ethanol: 64 mg/mL (199.11 mM); Water: Insoluble
• Poids moléculaire: 321.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 321.184 Da
• Monoisotopic Mass: 321.184 Da
• Topological Polar Surface Area: 57.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 561.000
• 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