XMD16-5 - ≥99% , CAS No.1345098-78-3

CAS: 1345098-78-3 Cat. No.: X413957 Fórmula: C₂₃H₂₄N₆O₂ Peso molecular: 416.48 PubChem CID: 57340666

GRADE & PURITY ≥99%

Synonyms

6H-​Pyrimido[4,​5-​b]​[1,​4]​benzodiazepin-​6-​one,5,​11-​dihydro-​2-​[[4-​(4-​hydroxy-​1-​piperidinyl)​phenyl]​amino]​-​11-​methyl-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

XMD16-5 XMD16-5 is a novel tyrosine kinase nonreceptor 2(TNK2) inhibitor with IC50s of 16 nmol/L and 77 nmol/L for the D163E and R806Q mutations.

Targets

TNK2

In vitro

XMD16-5 is found to be potent in the inhibition of TNK2 phosphorylation. XMD8-87 and XMD16-5 potently inhibit phosphorylation of TNK2 truncation mutations found in solid tumor types.

Cell Research(from reference)

Cell lines：293T cells 

Concentrations：10 nM-5 μM 

Incubation Time：6 h 

Specifications

Sinónimos

6H-​Pyrimido[4,​5-​b]​[1,​4]​benzodiazepin-​6-​one,5,​11-​dihydro-​2-​[[4-​(4-​hydroxy-​1-​piperidinyl)​phenyl]​amino]​-​11-​methyl-

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

XMD16-5 is a novel tyrosine kinase nonreceptor 2(TNK2) inhibitor with IC50s of 16 nmol/L and 77 nmol/L for the D163E and R806Q mutations.

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.

Pureza

≥99%

Propriedades do produto

• ALogP: 2.967
• Contagem HBD: 3
• Ligação rotativa: 3

Nomes e identificadores

• Pubchem Sid: 488201820
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201820
• Sorrisos canónicos: CN1C2=CC=CC=C2C(=O)NC3=CN=C(N=C31)NC4=CC=C(C=C4)N5CCC(CC5)O
• IUPAC Name: 2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
• InChIKey: AGLKBEPKKDHHKY-UHFFFAOYSA-N
• INCHI: 1S/C23H24N6O2/c1-28-20-5-3-2-4-18(20)22(31)26-19-14-24-23(27-21(19)28)25-15-6-8-16(9-7-15)29-12-10-17(30)11-13-29/h2-9,14,17,30H,10-13H2,1H3,(H,26,31)(H,24,25,27)
• SMILES isoméricas: CN1C2=CC=CC=C2C(=O)NC3=CN=C(N=C31)NC4=CC=C(C=C4)N5CCC(CC5)O
• PubChem CID: 57340666
• Peso molecular: 416.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Alkyldiarylamines 1,4-benzodiazepines Pyrimidodiazepines Aniline and substituted anilines Dialkylarylamines 1,4-diazepines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Vinylogous amides Secondary alcohols Amino acids and derivatives Secondary carboxylic acid amides Lactams Azacyclic compounds Secondary amines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Alkyldiarylamine - Benzodiazepine - 1,4-benzodiazepine - Pyrimidodiazepine - Aniline or substituted anilines - Dialkylarylamine - Para-diazepine - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Azacycle - Secondary amine - Organonitrogen compound - Amine - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to 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

Alvos associados (humanos)

TNK2 Tclin Activated CDC42 kinase 1 (1 Activities)

Discover Target: TNK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 83 mg/mL (199.28 mM); Ethanol: 5 mg/mL (12.0 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 83
• DMSO (mM) Solubilidade máxima: 199.2892816
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 416.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 416.196 Da
• Monoisotopic Mass: 416.196 Da
• Topological Polar Surface Area: 93.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 619.000
• 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