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

CAS: 1268863-35-9 Cat. No.: B412674 Summenformel: C₁₉H₁₈FN₃O₂ Molekulargewicht: 339.36

GRADE & PURITY ≥98%

Synonyms

6-​Quinoxalinecarboxyli​c acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

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

Synonyme

6-​Quinoxalinecarboxyli​c acid

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

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.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥98%

Produkteigenschaften

• ALogP: 4.504
• hba_count: 3
• Rotationsfähige Bindung: 4

Namen und Kennungen

• Pubchem Sid: 504770972
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770972
• Kanonisches Lächeln: 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)
• Isomere SMILES: CC(C)N(C)C1=NC2=C(C=CC(=C2)C(=O)O)N=C1C3=CC=C(C=C3)F
• Molekulargewicht: 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
    • Klasse Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (nicht menschlich)

Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 68 mg/mL (200.37 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 68
• DMSO (mM) Maximale Löslichkeit: 200.3771805752
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 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