6-氟-1-甲基-1H-吲唑-3-胺 | 171809-13-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 中文名称: 6-氟-1-甲基-1H-吲唑-3-胺
• 英文名称: 6-fluoro-1-methyl-1H-indazol-3-ylamine
• 英文别名: 6-Fluoro-1-methyl-1H-indazol-3-amine；6-fluoro-1-methylindazol-3-amine
• CAS: 171809-13-5
• 化学式: C₈H₈FN₃
• mdl: MFCD11109398
• 分子量: 165.17
• InChiKey: DWNBSUXIZQEXMC-UHFFFAOYSA-N

物化性质

• 沸点：
  325.2±22.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-氟-1-甲基-1H-吲唑-3-胺 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 {cis-2-[7-(6-fluoro-1-methyl-1H-indazol-3-ylcarbamoyl)-thieno[3,2-d]pyrimidin-2-ylamino]-cyclohexyl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  THIENOPYRIMIDINE COMPOUNDS

  摘要：

  本发明涉及使用以下式I的新化合物： 其中所有可变取代基的定义如本文所述，这些化合物是SYK抑制剂，可用于治疗自身免疫和炎症性疾病。

  公开号：

  US20130178460A1

文献信息

• HISTONE DEMETHYLASE INHIBITORS
  申请人：Quanticel Pharmaceuticals, Inc.

  公开号：US20140171432A1

  公开（公告）日：2014-06-19

  The present invention relates generally to compositions and methods for treating cancer and neoplastic disease. Provided herein are substituted 3-aminopyridine derivative compounds, substituted 3-aminopyridazine derivative compounds, and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for inhibition histone demethylase. Furthermore, the subject compounds and compositions are useful for the treatment of cancer, such as prostate cancer, breast cancer, bladder cancer, lung cancer and/or melanoma and the like.

  本发明一般涉及治疗癌症和肿瘤性疾病的组合物和方法。本文提供了替代的3-氨基吡啶衍生物化合物，替代的3-氨基吡啶嗪衍生物化合物，以及包含所述化合物的药物组合物。所述化合物和组合物对于抑制组蛋白去甲基化酶是有用的。此外，所述化合物和组合物对于治疗癌症，如前列腺癌、乳腺癌、膀胱癌、肺癌和/或黑色素瘤等是有用的。
• 9H-PYRIMIDO[4,5-B]INDOLES AND RELATED ANALOGS AS BET BROMODOMAIN INHIBITORS
  申请人：THE REGENTS OF THE UNIVERSITY OF MICHIGAN

  公开号：US20150246923A1

  公开（公告）日：2015-09-03

  The present disclosure provides substituted 9H-pyrimido[4,5-b]indoles and 5H-pyrido[4,3-b]indoles and related analogs represented by Formula I: and the pharmaceutically acceptable salts, hydrates, and solvates thereof, wherein R 1a , A, B 1 , B 2 , G, X 1 , Y 1 , Y 2 , and Y 3 are as defined as set forth in the specification. The present disclosure is also directed to the use of compounds of Formula I to treat a condition or disorder responsive to inhibition of BET bromodomains. Compounds of the present disclosure are especially useful for treating cancer.

  本公开提供了代表为式I的替代的9H-嘧啶并[4,5-b]吲哚和5H-吡啶并[4,3-b]吲哚及相关类似物的药用可接受的盐、水合物和溶剂合物，其中R1a、A、B1、B2、G、X1、Y1、Y2和Y3如规范中所定义。本公开还涉及使用式I的化合物来治疗对BET溴结构域抑制敏感的状况或疾病。本公开的化合物特别适用于治疗癌症。
• Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor
  作者：Yujun Zhao、Bing Zhou、Longchuan Bai、Liu Liu、Chao-Yie Yang、Jennifer L. Meagher、Jeanne A. Stuckey、Donna McEachern、Sally Przybranowski、Mi Wang、Xu Ran、Angelo Aguilar、Yang Hu、Jeff W. Kampf、Xiaoqin Li、Ting Zhao、Siwei Li、Bo Wen、Duxin Sun、Shaomeng Wang

  DOI：10.1021/acs.jmedchem.8b00483

  日期：2018.7.26

  both triple-negative breast cancer and acute leukemia xenograft models in mice. Determination of the co-crystal structure of CF53 with the BRD4 BD1 protein provides a structural basis for its high binding affinity to BET proteins. CF53 is very selective over non-BET bromodomain-containing proteins. These data establish CF53 as a potent, selective, and orally active BET inhibitor, which warrants further

  我们报告基于结构的发现CF53（28）作为bromodomain和额外的终端（BET）蛋白质的高效和口服活性抑制剂。通过将NH-吡唑基团掺入9H-嘧啶并[4,5- b ]吲哚核中，我们鉴定了一系列与K i结合BRD4 BD1蛋白的化合物值小于1 nM，并且在白血病和乳腺癌细胞的细胞生长抑制中实现了低纳摩尔浓度的效价。最有前途的化合物CF53具有出色的口服药代动力学特性，并且在小鼠三阴性乳腺癌和急性白血病异种移植模型中均具有显着的抗肿瘤活性。CF53与BRD4 BD1蛋白的共晶体结构的确定为其对BET蛋白的高结合亲和力提供了结构基础。CF53对非BET含溴结构域的蛋白质具有很高的选择性。这些数据将CF53确立为一种有效的，选择性的和口服活性的BET抑制剂，因此有必要对先进的临床前开发进行进一步评估。
• Histone demethylase inhibitors
  申请人：CELGENE QUANTICEL RESEARCH, INC.

  公开号：US10040779B2

  公开（公告）日：2018-08-07

  The present invention relates generally to compositions and methods for treating cancer and neoplastic disease. Provided herein are substituted 3-aminopyridine derivative compounds, substituted 3-aminopyridazine derivative compounds, and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for inhibition histone demethylase. Furthermore, the subject compounds and compositions are useful for the treatment of cancer, such as prostate cancer, breast cancer, bladder cancer, lung cancer and/or melanoma and the like.

  本发明一般涉及治疗癌症和肿瘤性疾病的组合物和方法。本发明提供了取代的 3-氨基吡啶衍生物化合物、取代的 3-氨基哒嗪衍生物化合物以及包含上述化合物的药物组合物。这些化合物和组合物可用于抑制组蛋白去甲基化酶。此外，所述化合物和组合物还可用于治疗癌症，如前列腺癌、乳腺癌、膀胱癌、肺癌和/或黑色素瘤等。
• 9H-pyrimido [4,5-b]indoles and related analogs as BET bromodomain inhibitors
  申请人：THE REGENTS OF THE UNIVERSITY OF MICHIGAN

  公开号：US10253044B2

  公开（公告）日：2019-04-09

  The present disclosure provides substituted 9H-pyrimido[4,5-b]indoles and 5H-pyrido[4,3-b]indoles and related analogs represented by Formula I: and the pharmaceutically acceptable salts, hydrates, and solvates thereof, wherein R1a, A, B1, B2, G, X1, Y1, Y2, and Y3 are as defined as set forth in the specification. The present disclosure is also directed to the use of compounds of Formula I to treat a condition or disorder responsive to inhibition of BET bromodomains. Compounds of the present disclosure are especially useful for treating cancer.

  本公开提供了由式 I 表示的取代的 9H-嘧啶并[4,5-b]吲哚和 5H-嘧啶并[4,3-b]吲哚及相关类似物： 及其药学上可接受的盐、水合物和溶液，其中 R1a、A、B1、B2、G、X1、Y1、Y2 和 Y3 如说明书中所定义。本公开还涉及使用式 I 的化合物治疗对抑制 BET 溴链有反应的病症或紊乱。本公开的化合物特别适用于治疗癌症。