BBT594 - ≥99% , CAS No.882405-89-2

CAS: 882405-89-2 Cat. No.: B651831 Fórmula: C₂₈H₃₀F₃N₇O₃ Peso molecular: 569.6 PubChem CID: 59596344

GRAU & PUREZA ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

BBT594 is a potent receptor tyrosine kinase RET inhibitor , used for cancer treatment.

In Vitro

NVP-BBT594 blocks the GDNF-mediated enhancement of MCF7-LTED cell viability in 2D culture and 3D colony formation. The addition of 10 pM E2, to mimic the E2 level in post-menopausal patients that have relapsed on AI treatment and ceased AI therapy, increases 3D colony formation of both MCF7 and MCF7-LTED cells, and this effect is efficiently reverted by NVP-BBT594. Parental T47D cells cultured in presence of low level E2, GFRα1/GDNF stimulation results in increased 3D colony formation, which is significantly reverted by NVP-BBT594. NVP-BBT594 targets GDNF-RET signaling and sensitizes MCF7-2A cells to letrozole treatment. NVP-BBT594 impairs GDNF-mediated RET downstream signaling and significantly enhances the antiproliferative effects of letrozole. NVP-BBT594 shows the highest suppression of GDNF-induced RET signaling, as assessed by RET, ERK1/2, AKT and ER phosphorylation. NVP-AST487 and NVP-BBT594 have comparable RET inhibitory activity in wild-type MCF7 cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Especificações

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

BBT594 is a potent receptor tyrosine kinase RET inhibitor , used for cancer treatment.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥99%

Nomes e identificadores

Sorrisos canónicos

CC(=O)NC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(CC3)C(=O)NC4=CC(=C(C=C4)CN5CCN(CC5)C)C(F)(F)F

IUPAC Name

5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

InChIKey

VQLNKQZLPGLOSI-UHFFFAOYSA-N

INCHI

1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)

SMILES isoméricas

CC(=O)NC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(CC3)C(=O)NC4=CC(=C(C=C4)CN5CCN(CC5)C)C(F)(F)F

PubChem CID

59596344

Peso molecular

569.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Diarylethers Trifluoromethylbenzenes N-phenylureas N-acetylarylamines Benzylamines Phenol ethers Phenylmethylamines N-methylpiperazines Aralkylamines Imidolactams Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Trialkylamines Ureas Amino acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Diaryl ether - Trifluoromethylbenzene - N-phenylurea - N-acetylarylamine - Benzylamine - Phenol ether - Phenylmethylamine - N-arylamide - Aralkylamine - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyrimidine - Imidolactam - Benzenoid - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Urea - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Alkyl fluoride - Organic oxide - Alkyl halide - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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

Alvos associados (humanos)

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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

JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)

Discover Target: JAK1

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

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

TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)

Discover Target: TYK2

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : ≥ 33 mg/mL (57.94 mM)
• Peso molecular: 569.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 569.236 Da
• Monoisotopic Mass: 569.236 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 904.000
• 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