pyridin-2-yl-carbamic acid 2-[6-(5-isopropyl-pyridine-2-sulfonylamino)-5-(2-methoxy-phenoxy)-2-morpholin-4-yl-pyrimidin-4-yloxy]-ethyl ester | 179400-71-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: pyridin-2-yl-carbamic acid 2-[6-(5-isopropyl-pyridine-2-sulfonylamino)-5-(2-methoxy-phenoxy)-2-morpholin-4-yl-pyrimidin-4-yloxy]-ethyl ester
• 英文别名: pyridin-2-ylcarbamic acid 2-[6-(5-isopropyl-pyridin-2-ylsulphonylamino)-5-(2-methoxy-phenoxy)-2-morpholin-4-yl-pyrimidin-4-yloxy]ethyl ester；2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-ylpyridin-2-yl)sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• CAS: 179400-71-6
• 化学式: C₃₁H₃₅N₇O₈S
• 分子量: 665.727
• InChiKey: MXLGWPUNPPHJQC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  47
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  185
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  pyridin-2-yl-carbamic acid 2-[6-(5-isopropyl-pyridine-2-sulfonylamino)-5-(2-methoxy-phenoxy)-2-morpholin-4-yl-pyrimidin-4-yloxy]-ethyl ester 、 氯化铵 、 叠氮化钠 以to form 5-isopropyl-pyridine-2-sulfonic acid {6-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-2-[2-(1H-tetrazol-5-yl)-pyridin-4-yl]-pyrimidin-4-yl}-amide的产率得到替唑生坦
  参考文献：
  名称：

  Process for the manufacture of 2,5-disubstituted pyridines

  摘要：

  本发明涉及一种制备式(I)的2,5-二取代吡啶的方法，其中包括以下步骤：a)将式(II)的化合物R.sup.1-CH.dbd.CH-R.sup.2(II)与式(III)的丙烯酸化合物反应，以形成式(IV)的化合物；b)在无水条件下将式(IV)的化合物与氢卤酸反应。其中，R.sup.1表示低碳基，R.sup.2表示二(低碳基)氨基或具有氮原子上的游离价键的5-或6-成员的-N-杂环基团，X表示卤素。

  公开号：

  US06080866A1
• 作为产物：
  描述：

  5-isopropyl-pyridine-2-sulfonyl chloride 在 4-二甲氨基吡啶 、 ammonium hydroxide 、 potassium tert-butylate 、 sodium 作用下， 以 甲苯 为溶剂， 生成 pyridin-2-yl-carbamic acid 2-[6-(5-isopropyl-pyridine-2-sulfonylamino)-5-(2-methoxy-phenoxy)-2-morpholin-4-yl-pyrimidin-4-yloxy]-ethyl ester
  参考文献：
  名称：

  Discovery of Ro 48-5695: A potent mixed endothelin receptor antagonist optimized from bosentan

  摘要：

  Implementation of a pyridylcarbamoyl group and an isopropylpyridylsulfonamide substituent as key components in the scaffold of Bosentan resulted in the identification of the potent orally active endothelin receptor antagonist Ro 48-5695. It shows affinities for ETA and ETB receptors in the low nanomolar range and high functional antagonistic potency in vitro. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00400-9

文献信息

• Sulphonamides
  申请人：Hoffmann-La Roche Inc.

  公开号：US05837708A1

  公开（公告）日：1998-11-17

  Compounds of the formula ##STR1## wherein the variables are hereinbelow defined. The compounds of formula I are inhibitors for endothelin receptors. They can be used for the treatment of disorders which are associated with endothelin activities, especially circulatory disorders such as hypertension, ischaemia, vasospasms and angina pectoris.

  式子为##STR1##的化合物，其中变量如下所定义。公式I的化合物是内皮素受体抑制剂。它们可用于治疗与内皮素活动有关的疾病，特别是循环系统疾病，如高血压，缺血，血管痉挛和心绞痛。
• Methods for the toxicity prediction of a compound
  申请人：F. HOFFMANN-LA ROCHE AG

  公开号：EP1344834A2

  公开（公告）日：2003-09-17

  The present invention is based on the determination of the global changes in gene expression in tissues or cells exposed to known toxins, in particular hepatotoxins, as compared to unexposed tissues or cells as well as the identification of individual genes that are differentially expressed upon toxin exposure. The invention includes methods of predicting at least one toxic effect of a compound, predicting the progression of a toxic effect of a compound, and predicting the hepatoxicity of a compound. Also provided are methods of predicting the mechanism of toxicity of a compound. In a further aspect, the invention provides probes comprising sequences that specifically hybridize to genes in Table 3 as well as solid supports comprising at least two of the said probes.

  本发明的基础是确定暴露于已知毒素（特别是肝毒素）的组织或细胞与未暴露的组织或细胞相比基因表达的总体变化，以及鉴定暴露于毒素时表达不同的单个基因。 本发明包括预测化合物的至少一种毒性效应、预测化合物毒性效应的进展以及预测化合物肝毒性的方法。还提供了预测化合物毒性机制的方法。在另一个方面，本发明提供了包含与表 3 中的基因特异性杂交的序列的探针以及包含至少两种所述探针的固体支持物。
• Biomarkers and expression profiles for toxicology
  申请人：Boess Franziska

  公开号：US20060078921A1

  公开（公告）日：2006-04-13

  The present invention is based on the determination of the global changes in gene expression in tissues or cells exposed to known toxins, in particular hepatotoxins, as compared to unexposed tissues or cells as well as the identification of individual genes that are differentially expressed upon toxin exposure. The invention includes methods of predicting at least one toxic effect of a compound, predicting the progression of a toxic effect of a compound, and predicting the hepatoxicity of a compound. Also provided are methods of predicting the mechanism of toxicity of a compound. In a further aspect, the invention provides probes comprising sequences that specifically hybridize to genes in Table 3 as well as solid supports comprising at least two of the said probes.

  本发明的基础是确定暴露于已知毒素（特别是肝毒素）的组织或细胞与未暴露的组织或细胞相比基因表达的总体变化，以及鉴定暴露于毒素时表达不同的单个基因。本发明包括预测化合物的至少一种毒性效应、预测化合物毒性效应的进展以及预测化合物肝毒性的方法。还提供了预测化合物毒性机制的方法。在另一个方面，本发明提供了包含与表 3 中的基因特异性杂交的序列的探针以及包含至少两种所述探针的固体支持物。
• Process for the preparation of 2,5-disubstitued pyridines
  申请人：F. HOFFMANN-LA ROCHE AG

  公开号：EP0897914B1

  公开（公告）日：2004-05-26
• Neue Sulfonamide
  申请人：F. Hoffmann-La Roche AG

  公开号：EP0713875B1

  公开（公告）日：2001-03-21