WAY-249486 - 10mM in DMSO , CAS No.119730-10-8

CAS: 119730-10-8 Cat. No.: W420872 Fórmula: C₁₃H₁₁ClN₂O₂S Peso molecular: 294.762 PubChem CID: 135437514

GRAU & PUREZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

HDAC inhibitor

Especificações

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

ALogP

3.614

Contagem HBD

1

Ligação rotativa

4

Nomes e identificadores

Sorrisos canónicos

CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=C(C=C2)Cl

IUPAC Name

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

InChIKey

NGNBFAHURVSCGG-UHFFFAOYSA-N

INCHI

1S/C13H11ClN2O2S/c1-8-6-12(18)16-13(15-8)19-7-11(17)9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,18)

SMILES isoméricas

CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=C(C=C2)Cl

PubChem CID

135437514

Peso molecular

294.762

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 Pyrimidones Chlorobenzenes Aryl chlorides Hydropyrimidines Heteroaromatic compounds Vinylogous amides Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl thioether - Benzoyl - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Alkylarylthioether - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organosulfur compound - Organic oxide - 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)

HDAC8 Tclin Histone deacetylase 8 (4516 Activities)

Discover Target: HDAC8

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

HDAC2 Tclin Histone deacetylase 2 (3971 Activities)

Discover Target: HDAC2

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

HDAC3 Tclin Histone deacetylase 3 (3654 Activities)

Discover Target: HDAC3

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

HDAC4 Tclin Histone deacetylase 4 (2328 Activities)

Discover Target: HDAC4

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

HDAC9 Tclin Histone deacetylase 9 (708 Activities)

Discover Target: HDAC9

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

Alvos associados (não humanos)

Hdac1 Histone deacetylase 1 (93 Activities)

Discover Target: Hdac1

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

Hdac5 Histone deacetylase 5 (5 Activities)

Discover Target: Hdac5

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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: 294.760 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 294.023 Da
• Monoisotopic Mass: 294.023 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 440.000
• 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

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

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

The CAS Number is 119730-10-8, the molecular formula is C13H11ClN2O2S, and the molecular weight is 294.762 g/mol. InChIKey NGNBFAHURVSCGG-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.