1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea | 796967-48-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
• 英文别名: 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• CAS: 796967-48-1
• 化学式: C₂₀H₂₂BF₃N₂O₃
• 分子量: 406.212
• InChiKey: YNESXENNYVJJQN-UHFFFAOYSA-N

物化性质

• 沸点：
  407.9±45.0 °C(Predicted)
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.65
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  59.6
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea 在 四(三苯基膦)钯 、 caesium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 水 为溶剂， 反应 0.5h， 生成 N-(5-(4-(3-(3-(trifluoromethyl)phenyl)ureido)phenyl)pyridin-2-yl)acrylamide
  参考文献：
  名称：

  Discovery of novel anti-angiogenesis agents. Part 7: Multitarget inhibitors of VEGFR-2, TIE-2 and EphB4

  摘要：

  Herein, we embarked on a structural optimization campaign aiming at the discovery of second generation anti-angiogenesis agents with our previously reported BPS-7 as lead compound. A library of 27 compounds has been afforded based on the highly conserved ATP-binding pocket of VEGFR-2, Tie-2, and EphB4. Several title compounds exhibited simultaneous inhibitory effects against three angiogenic RTKs. These compounds with a 'triplet' inhibition profile have been identified as novel anti-angiogenic and anticancer agents. The representative VDAU11 displayed prominent anti-angiogenic and anticancer potency and could be considered as a candidate for further optimization. These results indicate that N(pyridin-2-yl)acrylamide could serve as a novel hinge-binding group of triple inhibitors. (C) 2017 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2017.10.030
• 作为产物：
  描述：

  间氨基三氟甲苯 以 二氯甲烷 为溶剂， 反应 0.25h， 生成 1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
  参考文献：
  名称：

  Discovery of novel anti-angiogenesis agents. Part 8: Diaryl thiourea bearing 1 H -indazole-3-amine as multi-target RTKs inhibitors

  摘要：

  VEGFR-2, TIE-2, and EphB4 are essential for both angiogenesis and tumorigenesis. Herein, we designed and prepared three classes of multi-target inhibitors based on the extensive sequence homology along the kinase domain of angiogenic RTKs. Biological evaluation indicated that these multi-target inhibitors exhibited considerable potential as novel anti-angiogeneic and anticancer agents. Among them, a diaryl thiourea bearing 1H-indazole-3-amine (16a) displayed the most potent RTK inhibition and excellent selectivity. It also showed inhibition on viability of human umbilical vein endothelial cells and anti proliferation against a broad spectrum of cancer cells. Therefore, 1H-indazole-3-amine could serve as a promising hinge binding group for multi-target inhibitors of VEGFR-2, Tie-2, and EphB4. (C) 2017 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2017.10.008

文献信息

• Indazole and benzisoxazole kinase inhibitors
  申请人：——

  公开号：US20040235892A1

  公开（公告）日：2004-11-25

  Compounds having the formula 1 are useful for inhibiting protein tyrosine kinases. The present invention also discloses methods of making the compounds, compositions containing the compounds, and methods of treatment using the compounds.

  具有以下化学式的化合物对抑制蛋白酪氨酸激酶具有用处。本发明还公开了制备这些化合物的方法、含有这些化合物的组合物，以及使用这些化合物进行治疗的方法。
• Substituted sulphoximines as Tie2 inhibitors and salts thereof, pharmaceutical compositions comprising the same, methods of preparing the same and uses of the same
  申请人：Bayer Schering Pharma Aktiengesellschaft

  公开号：EP1878726A1

  公开（公告）日：2008-01-16

  The invention relates to substituted sulphoximines according to the general formula (I): in which A, E, G, X, R1, R2, R3, R4, R5, R6, R7, R8, m, p, q, are given in the claims, and salts thereof, to pharmaceutical compositions comprising said substituted sulphoximines, to methods of preparing said substituted sulphoximines as well as the use thereof for manufacturing a pharmaceutical composition for the treatment of diseases of dysregulated vascular growth or of diseases which are accompanied with dysregulated vascular growth, wherein the compounds effectively interfere with Tie2 signalling.

  该发明涉及通式（I）所示的取代磺酰羟肟化合物，其中A、E、G、X、R1、R2、R3、R4、R5、R6、R7、R8、m、p、q在权利要求中给出，以及其盐，包括所述取代磺酰羟肟化合物的药物组合物，制备所述取代磺酰羟肟化合物的方法以及将其用于制造用于治疗血管生长失调疾病或伴随血管生长失调的疾病的药物组合物，其中这些化合物有效干扰Tie2信号传导。
• [EN] INHIBITORS OF DIACYLGLYCEROL ACYL TRANSFERASE<br/>[FR] INHIBITEUR DE DIACYLGLYCÉROL ACYLTRANSFÉRASE
  申请人：PIRAMAL LIFE SCIENCES LTD

  公开号：WO2011080718A1

  公开（公告）日：2011-07-07

  The present invention relates to heterocyclic compounds in all their stereoisomeric and tautomeric forms; and their pharmaceutically acceptable salts, pharmaceutically acceptable solvates and pharmaceutically acceptable polymorphs. The invention also relates to processes for the manufacture of the heterocyclic compounds and to pharmaceutical compositions containing them. The said compounds and their pharmaceutical compositions are useful in the prevention and treatment of diseases or disorders mediated by diacylglycerol acyltransferase (DGAT), particularly DGAT1. The present invention further provides a method of treatment of such diseases or disorders by administering a therapeutically effective amount of said compounds or their pharmaceutical compositions, to a mammal in need thereof.

  本发明涉及杂环化合物及其所有立体异构体和互变异构体形式；以及它们的药学上可接受的盐、药学上可接受的溶剂合物和药学上可接受的多晶形态。该发明还涉及制备这些杂环化合物的方法以及含有它们的药物组合物。所述化合物及其药物组合物在预防和治疗由二酰基甘油酰基转移酶（DGAT）介导的疾病或紊乱方面具有用途，特别是DGAT1。本发明进一步提供了一种治疗这些疾病或紊乱的方法，通过向有需要的哺乳动物施用所述化合物或其药物组合物的治疗有效量。
• [EN] COMBINED MODULATION OF IRE1<br/>[FR] MODULATION COMBINÉE D'IRE1
  申请人：UNIV CALIFORNIA

  公开号：WO2016004254A1

  公开（公告）日：2016-01-07

  Described herein, inter alia, are combined compositions of an Irel kinase modulating compound and an Irel ribonuc lease modulating compound and methods of using same.

  本文描述了Irel激酶调节化合物和Irel核糖核酸酶调节化合物的复合组合物，以及使用这些复合物的方法。
• 一种具有抗肿瘤活性的双芳基脲化合物及其制备方法和应用
  申请人：西安交通大学

  公开号：CN105924387A

  公开（公告）日：2016-09-07

  本发明提供了一种具有抗肿瘤活性的双芳基脲化合物及其制备方法和应用，该化合物的结构式为其中R1、R2为氢、烷烃基团或卤素基团。该化合物对VEGFR‑2激酶有很好的抑制活性，能够通过抑制VEGFR‑2激酶的活性，阻断其诱导的信号通路，抑制肿瘤细胞的增生和迁移，从而可应用于抗肿瘤药物的制备。且该化合物的制备方法具有原料易得，反应条件温和，反应过程操作简单，所用试剂便宜的优点。