BioE-1115 - ≥98% , CAS No.1268863-35-9

CAS: 1268863-35-9 Cat. No.: B412674 Fórmula: C₁₉H₁₈FN₃O₂ Peso molecular: 339.36

GRADE & PURITY ≥98%

Synonyms

6-​Quinoxalinecarboxyli​c acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

BioE-1115 BioE-1115 is a highly selective and potent dual inhibitor of PAS kinase (PASK) and casein kinase 2α (CK2α) with IC50 of ~4 nM and ~10 μM, respectively.

Targets

PASK (Cell-free assay); CK2α (Cell-free assay) 4 nM; 10 μM

Specifications

Sinónimos

6-​Quinoxalinecarboxyli​c acid

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

BioE-1115 is a highly selective and potent dual inhibitor of PAS kinase (PASK) and casein kinase 2α (CK2α) with IC50 of ~4 nM and ~10 μM, respectively.

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%

Propriedades do produto

• ALogP: 4.504
• hba_count: 3
• Ligação rotativa: 4

Nomes e identificadores

• Pubchem Sid: 504770972
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770972
• Sorrisos canónicos: CC(C)N(C)C1=NC2=C(C=CC(=C2)C(=O)O)N=C1C3=CC=C(C=C3)F
• IUPAC Name: 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
• InChIKey: JKKRYYTVQXUOKL-UHFFFAOYSA-N
• INCHI: 1S/C19H18FN3O2/c1-11(2)23(3)18-17(12-4-7-14(20)8-5-12)21-15-9-6-13(19(24)25)10-16(15)22-18/h4-11H,1-3H3,(H,24,25)
• SMILES isoméricas: CC(C)N(C)C1=NC2=C(C=CC(=C2)C(=O)O)N=C1C3=CC=C(C=C3)F
• Peso molecular: 339.36
• Reaxy-Rn: 21239478
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21239478&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Dialkylarylamines Fluorobenzenes Aminopyrazines Imidolactams Aryl fluorides Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Dialkylarylamine - Aminopyrazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrazine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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 (não humanos)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 68 mg/mL (200.37 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 68
• DMSO (mM) Solubilidade máxima: 200.3771805752
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 339.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 339.138 Da
• Monoisotopic Mass: 339.138 Da
• Topological Polar Surface Area: 66.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 468.000
• 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