WAY-320461 - ≥98% , CAS No.491839-65-7

CAS: 491839-65-7 Cat. No.: W418508 Fórmula: C₁₅H₁₀BrN₃O₂S Peso molecular: 376.2278 PubChem CID: 1203917

GRAU & PUREZA ≥98%

Synonyms

1-(4-bromophenyl)-2-[[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]thio]-ethanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

FAK inhibitors

Especificações

Sinónimos

1-(4-bromophenyl)-2-[[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]thio]-ethanone

Especificações e pureza

≥98%

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

≥98%

Propriedades do produto

ALogP

3.066

Ligação rotativa

5

Nomes e identificadores

Pubchem Sid

488191745

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191745

Sorrisos canónicos

C1=CC(=CC=C1C(=O)CSC2=NN=C(O2)C3=CC=NC=C3)Br

IUPAC Name

1-(4-bromophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

InChIKey

RZRDLDDOZNGXJT-UHFFFAOYSA-N

INCHI

1S/C15H10BrN3O2S/c16-12-3-1-10(2-4-12)13(20)9-22-15-19-18-14(21-15)11-5-7-17-8-6-11/h1-8H,9H2

SMILES isoméricas

C1=CC(=CC=C1C(=O)CSC2=NN=C(O2)C3=CC=NC=C3)Br

PubChem CID

1203917

Peso molecular

376.2278

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Aryl alkyl ketones Benzoyl derivatives Alkylarylthioethers Bromobenzenes Pyridines and derivatives Aryl bromides 1,3,4-oxadiazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl thioether - Benzoyl - Aryl alkyl ketone - Bromobenzene - Alkylarylthioether - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - Oxadiazole - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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)

MCF7 (126967 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 376.200 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 374.968 Da
• Monoisotopic Mass: 374.968 Da
• Topological Polar Surface Area: 94.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 374.000
• 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