AK-1 - ≥98% , CAS No.330461-64-8

CAS: 330461-64-8 Cat. No.: A275073 分子式: C₁₉H₂₁N₃O₅S 分子量: 403.45

GRADE & PURITY ≥98%

Synonyms

3-[(Hexahydro-1H-azepin-1-yl)sulfonyl]-N-(3-nitrophenyl)benzamide | 3-[(Hexahydro-1H-azepin-1-yl)sulfonyl]-N-(3-nitrophenyl)-benzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

3-[(Hexahydro-1H-azepin-1-yl)sulfonyl]-N-(3-nitrophenyl)benzamide | 3-[(Hexahydro-1H-azepin-1-yl)sulfonyl]-N-(3-nitrophenyl)-benzamide

仕様と純度

≥98%

生化学的・生理学的メカニズム

Cell-permeable SIRT2 inhibitor (IC 50 = 13 μM). Increases acetylated tubulin levels.AK-1 is a benzylsulfonamide. It acts as avia inhibiting of the nuclear factor-KB (NF-KB) /CSN2 (casein β) pathway. AK-1 is a cell permeable, potent and specific SIRT2 inhi

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。

アクションタイプ

INHIBITOR

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

純度

≥98%

名前と識別子

パブケム・シド

504760467

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504760467

カノニカル・スマイル

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]

IUPAC Name

3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide

InChIKey

HAYBKCHPEBZNGW-UHFFFAOYSA-N

INCHI

1S/C19H21N3O5S/c23-19(20-16-8-6-9-17(14-16)22(24)25)15-7-5-10-18(13-15)28(26,27)21-11-3-1-2-4-12-21/h5-10,13-14H,1-4,11-12H2,(H,20,23)

異性体SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]

分子量

403.45

Reaxy-Rn

15608236

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15608236&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzenesulfonamides Benzamides Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Azepanes Organosulfonamides Sulfonyls Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Benzoyl - Azepane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Azacycle - Organic oxoazanium - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

関連ターゲット（人間）

SIRT3 Tchem NAD-dependent deacetylase sirtuin 3 (1285 Activities)

Discover Target: SIRT3

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

SIRT2 Tchem NAD-dependent deacetylase sirtuin 2 (3979 Activities)

Discover Target: SIRT2

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO to 100 mM
• 分子量: 403.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 403.12 Da
• Monoisotopic Mass: 403.12 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 649.000
• 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