NVP-BAG956 - ≥95% , CAS No.853910-02-8

CAS: 853910-02-8 Cat. No.: N126203 Peso molecular: 427.51

GRADE & PURITY ≥95%

Synonyms

EX-A875 | NVP-BAG956(BAG 956) | 2-methyl-2-(4-(2-methyl-8-(pyridin-3-ylethynyl)-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile | MS-27556 | 2-Methyl-2-[4-(2-methyl-8-pyridin-3-ylethynyl-imidazo[4,5-c]quinolin-1-yl)-phenyl]-propionitrile | BENZENEACE

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

EX-A875 | NVP-BAG956(BAG 956) | 2-methyl-2-(4-(2-methyl-8-(pyridin-3-ylethynyl)-1H-imidazo[4, 5-c]quinolin-1-yl)phenyl)propanenitrile | MS-27556 | 2-Methyl-2-[4-(2-methyl-8-pyridin-3-ylethynyl-imidazo[4, 5-c]quinolin-1-yl)-phenyl]-propionitrile | BENZENEACE

Especificaciones y pureza

≥95%

Mecanismos bioquímicos y fisiológicos

Dual PDPK1 (PDK1) and class I PI 3-K inhibitor (IC50values are 245, 56, 446, 35 and 117 nM for PDPK1 and PI 3-K p110 -α, -β, -δ, and -γrespectively). Inhibits cellular AKT phosphorylation at Thr308. Blocks cell proliferation, causing arrest in G1phase of

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504769893
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769893
• Sonrisas canónicas: CC1=NC2=CN=C3C=CC(=CC3=C2N1C4=CC=C(C=C4)C(C)(C)C#N)C#CC5=CN=CC=C5
• IUPAC Name: 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
• InChIKey: GVPAGJWVBUZHNQ-UHFFFAOYSA-N
• INCHI: 1S/C28H21N5/c1-19-32-26-17-31-25-13-8-20(6-7-21-5-4-14-30-16-21)15-24(25)27(26)33(19)23-11-9-22(10-12-23)28(2,3)18-29/h4-5,8-17H,1-3H3
• Isómeros SMILES: CC1=NC2=CN=C3C=CC(=CC3=C2N1C4=CC=C(C=C4)C(C)(C)C#N)C#CC5=CN=CC=C5
• Peso molecular: 427.51
• Reaxy-Rn: 12307779
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12307779&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Imidazoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Imidazoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazoquinolines
• Alternative Parents: Phenylimidazoles Phenylpropanes Imidazo-[4,5-c]pyridines Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazoquinoline - 1-phenylimidazole - Imidazopyridine - Phenylpropane - Imidazo-[4,5-c]pyridine - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Cyanide - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazoquinolines. These are aromatic heterocyclic compounds containing an imidazole ring fused to a quinoline ring system. In some configurations, the imidazole ring shares a nitrogen atom with the quinoline moiety.
• 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

Objetivos asociados (humanos)

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 17.1, Max Conc. mM: 40; Solvent:ethanol, Max Conc. mg/mL: 8.55, Max Conc. mM: 20
• Peso molecular: 427.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 427.18 Da
• Monoisotopic Mass: 427.18 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 806.000
• 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