2-(3-methoxymethoxyphenyl)-2-(octanoylamino)ethyl dihydrogen phosphate | 289052-50-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(3-methoxymethoxyphenyl)-2-(octanoylamino)ethyl dihydrogen phosphate
• 英文别名: 2-(3-Methoxymethoxyphenyl)-2-octanoylaminoethylphosphate；[2-[3-(Methoxymethoxy)phenyl]-2-(octanoylamino)ethyl] dihydrogen phosphate
• CAS: 289052-50-2
• 化学式: C₁₈H₃₀NO₇P
• 分子量: 403.412
• InChiKey: YKZSRJCZZUWQEL-UHFFFAOYSA-N

物化性质

• 密度：
  1.210±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  27
• 可旋转键数：
  14
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  114
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-(3-methoxymethoxyphenyl)-2-(octanoylamino)ethyl dihydrogen phosphate 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 18.0h， 以54%的产率得到2-(3-hydroxyphenyl)-2-(octanoylamino)ethyl dihydrogen phosphate
  参考文献：
  名称：

  Highly potent inhibitors of TNF-α production. Part I

  摘要：

  Discovery of new chemical leads of inhibitors for TNF-alpha production starting from the chemical modification of I is reported. Further biological studies of 1 to disclose the site of its action strongly suggested that 1 inhibits LPS-induced TNF-alpha expression in the liver and spleen of mice. Structure-activity relationships (SARs) are also discussed and full details including the chemistry are reported. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00381-4
• 作为产物：
  描述：

  methyl amino(3-hydroxyphenyl)acetate 在 palladium on activated charcoal 锂硼氢 、 正丁基锂 、 氢气 、 sodium hydride 、 碳酸氢钠 作用下， 以 四氢呋喃 、 甲醇 、 正己烷 为溶剂， 反应 22.5h， 生成 2-(3-methoxymethoxyphenyl)-2-(octanoylamino)ethyl dihydrogen phosphate
  参考文献：
  名称：

  Highly potent inhibitors of TNF-α production. Part I

  摘要：

  Discovery of new chemical leads of inhibitors for TNF-alpha production starting from the chemical modification of I is reported. Further biological studies of 1 to disclose the site of its action strongly suggested that 1 inhibits LPS-induced TNF-alpha expression in the liver and spleen of mice. Structure-activity relationships (SARs) are also discussed and full details including the chemistry are reported. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00381-4

文献信息

• DRUGS CONTAINING PHOSPHORIC ACID DERIVATIVES AS THE ACTIVE INGREDIENT
  申请人：ONO PHARMACEUTICAL CO., LTD.

  公开号：EP1156054A1

  公开（公告）日：2001-11-21

  The present invention relates to phosphoric acid derivatives represented by general formula (I), wherein each symbol is as defined in the description and nontoxic salts thereof. Because of having a TNFα production inhibitory effect, the compounds represented by general formula (I) are useful as preventives and/or remedies for rheumatoid arthritis, ulcerative colitis, Crohn 's disease, hepatitis, sepsis, hemorrhagic shock, multiple sclerosis, cerebral infarction, diabetes, interstitial pneumonia, uveitis, pain, glomerulonephritis, HIV-associated diseases, cachexia, myocardial infarction, chronic heart failure, oral aphtha, Hansen's disease, infection, etc.

  本发明涉及通式(I)代表的磷酸衍生物（其中各符号如描述中所定义）及其无毒盐。 多发性硬化症、脑梗塞、糖尿病、间质性肺炎、葡萄膜炎、疼痛、肾小球肾炎、艾滋病相关疾病、恶病质、心肌梗塞、慢性心力衰竭、口腔阿弗他病、汉森氏病、感染等。
• US6495533B1
  申请人：——

  公开号：US6495533B1

  公开（公告）日：2002-12-17
• Highly potent inhibitors of TNF-α production. Part I
  作者：Toshiaki Matsui、Takashi Kondo、Yoshitaka Nishita、Satoshi Itadani、Shingo Nakatani、Nagashige Omawari、Masaru Sakai、Shuichi Nakazawa、Akihito Ogata、Hideaki Mori、Kouichiro Terai、Wataru Kamoshima、Hiroyuki Ohno、Takaaki Obata、Hisao Nakai、Masaaki Toda

  DOI：10.1016/s0968-0896(02)00381-4

  日期：2002.12

  Discovery of new chemical leads of inhibitors for TNF-alpha production starting from the chemical modification of I is reported. Further biological studies of 1 to disclose the site of its action strongly suggested that 1 inhibits LPS-induced TNF-alpha expression in the liver and spleen of mice. Structure-activity relationships (SARs) are also discussed and full details including the chemistry are reported. (C) 2002 Elsevier Science Ltd. All rights reserved.