6-tert-butyl-1H-thieno[3,2-d][1,3]oxazine-2,4-dione | 216574-72-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 6-tert-butyl-1H-thieno[3,2-d][1,3]oxazine-2,4-dione
• 英文别名: 7-tert-butyl-2H-thieno[3,2-d]oxazine-2,4(1H)-dione
• CAS: 216574-72-0
• 化学式: C₁₀H₁₁NO₃S
• 分子量: 225.268
• InChiKey: OMOBHNIAFIGTQY-UHFFFAOYSA-N

物化性质

• 密度：
  1.305±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  83.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  6-tert-butyl-1H-thieno[3,2-d][1,3]oxazine-2,4-dione 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 52.0h， 生成 1-(5-tert-butyl-2-(1,1-dioxothiomorpholine-4-carbonyl)thiophen-3-yl)-3-(naphthalen-2-yl)urea
  参考文献：
  名称：

  Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD)

  摘要：

  Discovery of a new class of DFG-out p38α kinase inhibitors with no hinge interaction is described. A computationally assisted, virtual fragment-based drug design (vFBDD) platform was utilized to identify novel non-aromatic fragments which make productive hydrogen bond interactions with Arg 70 on the αC-helix. Molecules incorporating these fragments were found to be potent inhibitors of p38 kinase. X-ray co-crystal structures confirmed the predicted binding modes. A lead compound was identified as a potent (p38α IC(50)=22 nM) and highly selective (≥ 150-fold against 150 kinase panel) DFG-out p38 kinase inhibitor.

  DOI：

  10.1016/j.bmcl.2011.09.078
• 作为产物：
  描述：

  3-氨基-5-叔丁基噻吩-2-羧酸甲酯 在 氢氧化钾 、 水 作用下， 以 甲醇 、 甲苯 为溶剂， 反应 6.0h， 生成 6-tert-butyl-1H-thieno[3,2-d][1,3]oxazine-2,4-dione
  参考文献：
  名称：

  INHIBITION OF RAF KINASE USING SUBSTITUTED HETEROCYCLIC UREAS

  摘要：

  公开号：

  EP1047418B1

文献信息

• INHIBITION OF P38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS
  申请人：Dumas Jacques

  公开号：US20120046290A1

  公开（公告）日：2012-02-23

  This invention relates to the use of a group of aryl ureas in treating cytokine mediated diseases, other than cancer and proteolytic enzyme mediated diseases, other than cancer, and pharmaceutical compositions for use in such therapy.

  本发明涉及一组芳香脲在治疗细胞因子介导的疾病（除癌症外）和蛋白水解酶介导的疾病（除癌症外）中的用途，以及用于此类治疗的药物组合物。
• UREA INHIBITORS OF MAP KINASES
  申请人：NGUYEN Duyan

  公开号：US20100041642A1

  公开（公告）日：2010-02-18

  Urea containing compounds that inhibit MAP kinases, pharmaceutical compositions including such compounds and methods for using these compounds to treat inflammatory diseases and cancer are described herein.

  本文描述了含有抑制MAP激酶的尿素类化合物、包括这些化合物的药物组合物以及使用这些化合物治疗炎症性疾病和癌症的方法。
• Urea inhibitors of MAP kinases
  申请人：Michelotti Luis Enrique

  公开号：US20060167247A1

  公开（公告）日：2006-07-27

  The present invention is directed to a compound having the formula wherein R 1 , R 2 , G, and Q are defined herein. The compounds of the present invention are useful as inhibitors of protein kinases such as MAP kinases, in particular p38 kinases. The present invention is also directed to compositions comprising a compound according to the above formula. The compounds and compositions described herein are useful for treating and preventing an inflammatory condition or disease. The present invention is also directed to a method of treating or preventing a protein kinase-mediated condition.

  本发明涉及一种化合物，其具有以下式子：其中R1、R2、G和Q在此处定义。本发明的化合物可用作蛋白激酶的抑制剂，例如MAP激酶，特别是p38激酶。本发明还涉及包含上述式子化合物的组合物。本发明所描述的化合物和组合物可用于治疗和预防炎症状况或疾病。本发明还涉及一种治疗或预防蛋白激酶介导病症的方法。
• Kinase inhibitors useful for the treatment of proliferative diseases
  申请人：Flynn L. Daniel

  公开号：US20080114006A1

  公开（公告）日：2008-05-15

  The present invention relates to novel kinase inhibitors and modulator compounds useful for the treatment of various diseases. More particularly, the invention is concerned with such compounds, kinase/compound adducts, methods of treating diseases, and methods of synthesis of the compounds. Preferrably, the compounds are useful for the modulation of kinase activity of Raf kinases and disease polymorphs thereof. Compounds of the present invention find utility in the treatment of mammalian cancers and especially human cancers including but not limited to malignant melanoma, colorectal cancer, ovarian cancer, papillary thyroid carcinoma, non small cell lung cancer, and mesothelioma. Compounds of the present invention also find utility in the treatment of rheumatoid arthritis and retinopathies including diabetic retinal neuropathy and macular degeneration.

  本发明涉及一种新型激酶抑制剂和调节剂化合物，用于治疗各种疾病。更具体地说，本发明涉及这样的化合物、激酶/化合物加合物、治疗疾病的方法以及合成化合物的方法。优选地，这些化合物对Raf激酶及其疾病多态性的激酶活性调节是有用的。本发明的化合物在哺乳动物癌症，特别是人类癌症，包括但不限于恶性黑色素瘤、结肠直肠癌、卵巢癌、乳头状甲状腺癌、非小细胞肺癌和间皮瘤的治疗中发挥作用。本发明的化合物也在治疗类风湿性关节炎和视网膜病变，包括糖尿病性视网膜神经病变和黄斑变性方面发挥作用。
• Inhibitors of protein kinases
  申请人：Michelotti Luis Enrique

  公开号：US20070185098A1

  公开（公告）日：2007-08-09

  The present invention is directed to a compound having the formula wherein R 1 , R 2 , R 3 , R 4 , G, and Q are defined herein. The compounds of the present invention are useful as inhibitors of protein kinases. The present invention is also directed to compositions comprising a compound according to the above formula. The present invention is also directed to compounds that stabilize the open conformation of a protein kinase, a crystallized protein kinase in the open conformation, and uses thereof. The compounds and compositions described herein are useful for treating and preventing an inflammatory condition or disease.

  本发明涉及一种具有以下式子的化合物，其中R1、R2、R3、R4、G和Q在此定义。本发明的化合物可用作蛋白激酶的抑制剂。本发明还涉及包含上述式子的化合物的组合物。本发明还涉及稳定蛋白激酶开放构象的化合物、晶化的蛋白激酶在开放构象下的化合物和使用它们的方法。本文描述的化合物和组合物可用于治疗和预防炎症状况或疾病。