XP-59 - ≥98% , CAS No.890402-73-0

CAS: 890402-73-0 Cat. No.: X412599 分子式: C₁₅H₁₄N₄O₂ 分子量: 282.30 PubChem CID: 15959236

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

XP-59 is a potent SARS-CoV Mproinhibitor with Ki of 0.1 μM.

Specifications

仕様と純度

≥98%

生化学的・生理学的メカニズム

XP-59 is a potent SARS-CoV M^pro inhibitor with Ki of 0.1 μM.

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

純度

≥98%

名前と識別子

• パブケム・シド: 528768507
• カノニカル・スマイル: CN(C)C1=CC=C(C=C1)C(=O)ON2C3=CC=CC=C3N=N2
• IUPAC Name: benzotriazol-1-yl 4-(dimethylamino)benzoate
• InChIKey: UOITWBIZHQLMTH-UHFFFAOYSA-N
• INCHI: 1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
• 異性体SMILES: CN(C)C1=CC=C(C=C1)C(=O)ON2C3=CC=CC=C3N=N2
• PubChem CID: 15959236
• 分子量: 282.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzoic acids and derivatives
• Alternative Parents: Benzotriazoles Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Triazoles Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzotriazole - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Heteroaromatic compound - Azole - Triazole - 1,2,3-triazole - Tertiary amine - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
• 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

化学的性質と物理的性質

• 分子量: 282.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 282.112 Da
• Monoisotopic Mass: 282.112 Da
• Topological Polar Surface Area: 60.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 369.000
• 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