(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.