BGG463 - ≥98% , CAS No.890129-26-7

CAS: 890129-26-7 Cat. No.: B648906 Fórmula: C₃₀H₂₉F₃N₆O₃ Peso molecular: 578.58 PubChem CID: 67406169

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

BGG463 (K03859) is an orally active type II CDK2 inhibitor

In Vitro

BGG463 potently inhibits T315I BCR–ABL autophosphorylation and shows good oral efficacy in mouse models of CML. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:CDK2

Specifications

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

BGG463 (K03859) is an orally active type II CDK2 inhibitor.

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

≥98%

Nomes e identificadores

• Sorrisos canónicos: CC(=O)NC1=CC(=NC=N1)OC2=CC3=C(C=C2)C(=CC=C3)C(=O)NC4=CC(=C(C=C4)CN5CCN(CC5)C)C(F)(F)F
• IUPAC Name: 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• InChIKey: MZZJNOOADWVFPD-UHFFFAOYSA-N
• INCHI: 1S/C30H29F3N6O3/c1-19(40)36-27-16-28(35-18-34-27)42-23-8-9-24-20(14-23)4-3-5-25(24)29(41)37-22-7-6-21(26(15-22)30(31,32)33)17-39-12-10-38(2)11-13-39/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,37,41)(H,34,35,36,40)
• SMILES isoméricas: CC(=O)NC1=CC(=NC=N1)OC2=CC3=C(C=C2)C(=CC=C3)C(=O)NC4=CC(=C(C=C4)CN5CCN(CC5)C)C(F)(F)F
• PubChem CID: 67406169
• Peso molecular: 578.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives
        • Level5 Naphthalenecarboxamides
          • Level6 Naphthalene-1-carboxanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Naphthalenecarboxamides
• Direct Parent: Naphthalene-1-carboxanilides
• Alternative Parents: Aromatic anilides Diarylethers Trifluoromethylbenzenes N-acetylarylamines Phenylmethylamines Benzylamines N-methylpiperazines Aralkylamines Pyrimidines and pyrimidine derivatives Imidolactams Heteroaromatic compounds Acetamides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene-1-carboxanilide - Aromatic anilide - Diaryl ether - Trifluoromethylbenzene - N-acetylarylamine - N-arylamide - Phenylmethylamine - Benzylamine - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - Imidolactam - Pyrimidine - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Acetamide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthalene-1-carboxanilides. These are naphthalene-1-carboxamides, where the carboxamide group is substituted with an aniline.
• 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

Propriedades químicas e físicas

• Solubilidade: DMSO : ≥ 125 mg/mL (216.05 mM)
• Peso molecular: 578.600 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 578.225 Da
• Monoisotopic Mass: 578.225 Da
• Topological Polar Surface Area: 99.700 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 917.000
• 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