WAY-273170 - ≥95% , CAS No.478247-52-8

CAS: 478247-52-8 Cat. No.: W418033 Fórmula: C₁₉H₁₃ClN₄O₂S Peso molecular: 396.86 PubChem CID: 135468341

GRADE & PURITY ≥95%

Synonyms

6-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Myt1 Kinase Inhibitors

Specifications

Sinónimos

6-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Especificações e pureza

≥95%

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

≥95%

Nomes e identificadores

Pubchem Sid

488202933

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202933

Sorrisos canónicos

C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)NC(=N3)SCC(=O)C4=CC=C(C=C4)Cl

IUPAC Name

6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one

InChIKey

JDKCAGQJNLGYHF-UHFFFAOYSA-N

INCHI

1S/C19H13ClN4O2S/c20-13-8-6-12(7-9-13)16(25)11-27-19-22-17-15(18(26)23-19)10-21-24(17)14-4-2-1-3-5-14/h1-10H,11H2,(H,22,23,26)

SMILES isoméricas

C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)NC(=N3)SCC(=O)C4=CC=C(C=C4)Cl

PubChem CID

135468341

Peso molecular

396.86

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: Phenylpyrazoles Pyrazolo[3,4-d]pyrimidines Benzoyl derivatives Aryl alkyl ketones Hydroxypyrimidines Chlorobenzenes Alkylarylthioethers Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpyrazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Benzoyl - Aryl thioether - Aryl alkyl ketone - Chlorobenzene - Hydroxypyrimidine - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Pyrazole - Heteroaromatic compound - Azole - Azacycle - Thioether - Sulfenyl compound - Organoheterocyclic compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)

Discover Target: DNMT1

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

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

POLH Tchem DNA polymerase eta (21678 Activities)

Discover Target: POLH

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

Alvos associados (não humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Plasmodium falciparum (966862 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

• Peso molecular: 396.900 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 396.045 Da
• Monoisotopic Mass: 396.045 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 603.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 478247-52-8, the molecular formula is C19H13ClN4O2S, and the molecular weight is 396.86 g/mol. InChIKey JDKCAGQJNLGYHF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.