YYA-021 - ≥98% , CAS No.144217-65-2

CAS: 144217-65-2 Cat. No.: Y338798 分子式: C₁₈H₂₇N₃O₂ 分子量: 317.43 PubChem CID: 3107635

GRADE & PURITY ≥98%

Synonyms

YYA 021 | N1-(4-Methylphenyl)-N2-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide | N-(4-Methylphenyl)-N'-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

YYA-021 is a small-molecule CD4 mimic that inhibits HIV entry, with high anti-HIV activity and low cytotoxicity.

Specifications

同義語

YYA 021 | N1-(4-Methylphenyl)-N2-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide | N-(4-Methylphenyl)-N'-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide

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%

名前と識別子

パブケム・シド

528768545

カノニカル・スマイル

CC1=CC=C(C=C1)NC(=O)C(=O)NC2CC(NC(C2)(C)C)(C)C

IUPAC Name

N'-(4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide

InChIKey

AYAGJQPDCPRMNG-UHFFFAOYSA-N

INCHI

1S/C18H27N3O2/c1-12-6-8-13(9-7-12)19-15(22)16(23)20-14-10-17(2,3)21-18(4,5)11-14/h6-9,14,21H,10-11H2,1-5H3,(H,19,22)(H,20,23)

異性体SMILES

CC1=CC=C(C=C1)NC(=O)C(=O)NC2CC(NC(C2)(C)C)(C)C

PubChem CID

3107635

分子量

317.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Anilides N-arylamides Toluenes Piperidines Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Anilide - N-arylamide - Toluene - Monocyclic benzene moiety - Piperidine - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Secondary amine - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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（非人間）

Rattus norvegicus (775804 Activities)

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

Human immunodeficiency virus 1 (70413 Activities)

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Rhesus monkey (3147 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO: 50 mg/mL (157.52 mM), Need ultrasonic；H2O: < 0.1 mg/mL (insoluble)
• 分子量: 317.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 317.21 Da
• Monoisotopic Mass: 317.21 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 435.000
• 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