5-isocyanato-3-methylisoxazole | 785785-59-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-isocyanato-3-methylisoxazole
• 英文别名: 5-Isocyanato-3-methyl-1,2-oxazole
• CAS: 785785-59-3
• 化学式: C₅H₄N₂O₂
• 分子量: 124.099
• InChiKey: RCMSNNTYVBBOMG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  55.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-isocyanato-3-methylisoxazole 、 5-amino-N-(5-amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-2-methylbenzamide 以 四氢呋喃 为溶剂， 生成 N-(5-amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-2-methyl-5-(3-(3-methylisoxazol-5-yl)ureido)benzamide
  参考文献：
  名称：

  Structure based design and syntheses of amino-1H-pyrazole amide derivatives as selective Raf kinase inhibitors in melanoma cells

  摘要：

  The synthesis of a novel series of N-(5-amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl amide derivatives 6a-o, 7a-s and their antiproliferative activities against A375P melanoma cell line were described. Most compounds showed competitive antiproliferative activities to sorafenib, the reference standard. Among them, N-(5-amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-5-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-2-methylbenzamide 7c exhibited potent activities (GI(50) = 0.27 mu M). Especially, 7c was found to be a potent and selective B-Raf V600E and C-Raf inhibitor (IC50 = 0.26 mu M, IC50 = 0.11 mu M, respectively), showing a possibility as melanoma therapeutics. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.01.067

文献信息

• [EN] INHIBITOR OF INDOLEAMINE-2,3-DIOXYGENASE (IDO)<br/>[FR] INHIBITEUR DE L'INDOLÉAMINE-2,3-DIOXYGÉNASE (IDO)
  申请人：INVENTISBIO INC

  公开号：WO2017139414A1

  公开（公告）日：2017-08-17

  The present disclosure provides compounds of Formula (I). The compounds described herein may be useful in treating a disease associated with IDO, for example, cancer or an infectious disease (e.g., viral or bacterial infectious diseases). Also, provided in the present disclosure are pharmaceutical compositions, kits, methods, and uses including or using a compound described herein.

  本公开提供了式（I）的化合物。本文描述的化合物可能在治疗与IDO相关的疾病方面有用，例如癌症或传染病（例如病毒或细菌感染性疾病）。本公开还提供了包括或使用本文描述的化合物的药物组合物、试剂盒、方法和用途。
• Novel thienopyrimidine and thiazolopyrimidine kinase inhibitors with activity against Tie-2 in vitro and in vivo
  作者：Richard W.A. Luke、Peter Ballard、David Buttar、Leonie Campbell、Jon Curwen、Steve C. Emery、Alison M. Griffen、Lorraine Hassall、Barry R. Hayter、Cliff D. Jones、William McCoull、Martine Mellor、Mike L. Swain、Julie A. Tucker

  DOI：10.1016/j.bmcl.2009.10.001

  日期：2009.12

  The SAR and improvement in potency against Tie2 of novel thienopyrimidine and thiazolopyrimidine kinase inhibitors are reported. The crystal structure of one of these compounds bound to the Tie-2 kinase domain is consistent with the SAR. These compounds have moderate potency in cellular assays of Tie-2 inhibition, good physical properties, DMPK, and show evidence of in vivo inhibition of Tie-2.
• Structure based design and syntheses of amino-1H-pyrazole amide derivatives as selective Raf kinase inhibitors in melanoma cells
  作者：Mi-hyun Kim、Minjung Kim、Hana Yu、Hwan Kim、Kyung Ho Yoo、Taebo Sim、Jung-Mi Hah

  DOI：10.1016/j.bmc.2011.01.067

  日期：2011.3

  The synthesis of a novel series of N-(5-amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl amide derivatives 6a-o, 7a-s and their antiproliferative activities against A375P melanoma cell line were described. Most compounds showed competitive antiproliferative activities to sorafenib, the reference standard. Among them, N-(5-amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-5-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-2-methylbenzamide 7c exhibited potent activities (GI(50) = 0.27 mu M). Especially, 7c was found to be a potent and selective B-Raf V600E and C-Raf inhibitor (IC50 = 0.26 mu M, IC50 = 0.11 mu M, respectively), showing a possibility as melanoma therapeutics. (C) 2011 Elsevier Ltd. All rights reserved.