(4-甲基-1-氧代-1H-萘嗪)乙酸 | 68775-82-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 中文名称: (4-甲基-1-氧代-1H-萘嗪)乙酸
• 英文名称: 2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetic acid
• 英文别名: 4-Methyl-1(2H)-oxophthalazine-2-acetic acid；(4-methyl-1-oxo-1H-phthalazin-2-yl)-acetic acid；N-carboxymethyl-4-methyl-1(2H)-phthalazinone；(4-methyl-1-oxophthalazin-2(1H)-yl)acetic acid；2-(4-methyl-1-oxophthalazin-2-yl)acetic acid
• CAS: 68775-82-6
• 化学式: C₁₁H₁₀N₂O₃
• mdl: MFCD00450374
• 分子量: 218.212
• InChiKey: SAVCCTSOVBCYPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.181
• 拓扑面积：
  70
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  (4-甲基-1-氧代-1H-萘嗪)乙酸 在 氯化亚砜 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetyl chloride
  参考文献：
  名称：

  新型杂芳基苯并噻唑衍生物作为抗菌剂的实验和计算机评价

  摘要：

  在这份手稿中，我们描述了一系列新型杂芳基苯并噻唑的设计、制备和抗菌活性研究。分子杂交方法用于设计化合物。体外评估显示这些化合物表现出中等的抗菌活性。化合物2j被发现是最有效的（MIC/MBC 为 0.23-0.94 mg/mL 和 0.47-1.88 mg/mL）另一方面，化合物显示出良好的抗真菌活性（MIC/MFC 为 0.06-0.47 和 0.11-0.94 mg / mL），其中2d是最活跃的。对接研究表明，抑制大肠杆菌 MurB和 14-羊毛甾醇脱甲基酶可能代表了抗菌和抗真菌活性的机制。

  DOI：

  10.3390/antibiotics11111654
• 作为产物：
  描述：

  ethyl 2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetate 、 盐酸 以80%的产率得到
  参考文献：
  名称：

  JAHINE H.; ZAHER H. A.; AKHNOOKH Y.; EL-GENDY Z., INDIAN J. CHEM., 1978, B 16, NO 8, 689-692

  摘要：

  DOI：

文献信息

• LOW AFFINITY SCREENING METHOD
  申请人：Graffinity Pharmaceuticals Aktiengesellschaft

  公开号：EP1360489A1

  公开（公告）日：2003-11-12
• Low affinity screening method
  申请人：——

  公开号：US20040082079A1

  公开（公告）日：2004-04-29

  A parallel high throughput screening method on a solid support is disclosed that allows the detection of low affinity binding partners, comprising the steps of:(a) providing a library of different ligands;(b) forming a binding matrix comprising the ligands on a solid support by immobilising said ligands on the support; (c) contacting a target of interest with said binding matrix; (d) parallely determining a binding value of the ligand/target interaction for each type of ligand comprised in the binding matrix; (e) selecting those ligands the binding value of which in an immobilised state towards the target exceeds a predetermined threshold; (f) evaluating the affinity of each of the ligands selected in step (e) in a non-immobilised state towards the target; (g) identifying at least one ligand of step (f) as low affinity binding ligand.
• [EN] LOW AFFINITY SCREENING METHOD<br/>[FR] PROCEDE DE CRIBLAGE DES FAIBLES AFFINITES
  申请人：GRAFFINITY PHARM DESIGN GMBH

  公开号：WO2002063299A1

  公开（公告）日：2002-08-15

  A parallel high throughput screening method on a solid support is disclosed that allows the detection of low affinity binding partners, comprising the steps of:(a) providing a library of different ligands;(b) forming a binding matrix comprising the ligands on a solid support by immobilising said ligands on the support; (c) contacting a target of interest with said binding matrix; (d) parallely determining a binding value of the ligand/target interaction for each type of ligand comprised in the binding matrix; (e) selecting those ligands the binding value of which in an immobilised state towards the target exceeds a predetermined threshold; (f) evaluating the affinity of each of the ligands selected in step (e) in a non-immobilised state towards the target; (g) identifying at least one ligand of step (f) as low affinity binding ligand.
• JAHINE H.; ZAHER H. A.; AKHNOOKH Y.; EL-GENDY Z., INDIAN J. CHEM., 1978, B 16, NO 8, 689-692
  作者：JAHINE H.、 ZAHER H. A.、 AKHNOOKH Y.、 EL-GENDY Z.

  DOI：——

  日期：——
• Experimental and In Silico Evaluation of New Heteroaryl Benzothiazole Derivatives as Antimicrobial Agents
  作者：Alexander Zubenko、Victor Kartsev、Anthi Petrou、Athina Geronikaki、Marija Ivanov、Jasmina Glamočlija、Marina Soković、Lyudmila Divaeva、Anatolii Morkovnik、Alexander Klimenko

  DOI：10.3390/antibiotics11111654

  日期：——

  In this manuscript, we describe the design, preparation, and studies of antimicrobial activity of a series of novel heteroarylated benzothiazoles. A molecular hybridization approach was used for the designing compounds. The in vitro evaluation exposed that these compounds showed moderate antibacterial activity. Compound 2j was found to be the most potent (MIC/MBC at 0.23–0.94 mg/mL and 0.47–1.88 mg/mL)

  在这份手稿中，我们描述了一系列新型杂芳基苯并噻唑的设计、制备和抗菌活性研究。分子杂交方法用于设计化合物。体外评估显示这些化合物表现出中等的抗菌活性。化合物2j被发现是最有效的（MIC/MBC 为 0.23-0.94 mg/mL 和 0.47-1.88 mg/mL）另一方面，化合物显示出良好的抗真菌活性（MIC/MFC 为 0.06-0.47 和 0.11-0.94 mg / mL），其中2d是最活跃的。对接研究表明，抑制大肠杆菌 MurB和 14-羊毛甾醇脱甲基酶可能代表了抗菌和抗真菌活性的机制。