WAY-305341 - ≥98% , CAS No.353781-42-7

CAS: 353781-42-7 Cat. No.: W418331 分子式: C₁₅H₁₅N₃O₃S 分子量: 317.3629 PubChem CID: 135446479

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

HDAC inhibitor

Specifications

仕様と純度

≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

製品の性質

• ALogP: 2.07
• HBD数: 2
• 回転可能な結合: 5

名前と識別子

• パブケム・シド: 528767834
• カノニカル・スマイル: CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=C(C=C2)NC(=O)C
• IUPAC Name: N-[4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]phenyl]acetamide
• InChIKey: NZVOKXQPGIDGBV-UHFFFAOYSA-N
• INCHI: 1S/C15H15N3O3S/c1-9-7-14(21)18-15(16-9)22-8-13(20)11-3-5-12(6-4-11)17-10(2)19/h3-7H,8H2,1-2H3,(H,17,19)(H,16,18,21)
• 異性体SMILES: CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=C(C=C2)NC(=O)C
• PubChem CID: 135446479
• 分子量: 317.3629

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetanilides N-acetylarylamines Aryl alkyl ketones Benzoyl derivatives Alkylarylthioethers Pyrimidones Hydropyrimidines Acetamides Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetanilide - Anilide - N-acetylarylamine - Benzoyl - Aryl thioether - Aryl alkyl ketone - N-arylamide - Alkylarylthioether - Pyrimidone - Hydropyrimidine - Pyrimidine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Acetamide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: 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

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Discover Target: HDAC8

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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)

Discover Target: HDAC2

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HDAC3 Tclin Histone deacetylase 3 (3654 Activities)

Discover Target: HDAC3

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HDAC4 Tclin Histone deacetylase 4 (2328 Activities)

Discover Target: HDAC4

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HDAC9 Tclin Histone deacetylase 9 (708 Activities)

Discover Target: HDAC9

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HDAC7 Tclin Histone deacetylase 7 (1047 Activities)

Discover Target: HDAC7

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CBS Tchem Cystathionine beta-synthase (57 Activities)

Discover Target: CBS

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関連ターゲット（非人間）

Hdac1 Histone deacetylase 1 (93 Activities)

Discover Target: Hdac1

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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

MC-38 (857 Activities)

Explore this target

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CT26 (928 Activities)

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作用メカニズム

化学的性質と物理的性質

• DMSO（mM） 最大溶解度: 10
• 分子量: 317.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 317.083 Da
• Monoisotopic Mass: 317.083 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 534.000
• 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