3-((tert-butoxycarbonyl)amino)-2-chloroisonicotinic acid | 1312105-89-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-((tert-butoxycarbonyl)amino)-2-chloroisonicotinic acid
• 英文别名: 2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
• CAS: 1312105-89-7
• 化学式: C₁₁H₁₃ClN₂O₄
• 分子量: 272.688
• InChiKey: JEOJQNRYMXSQTM-UHFFFAOYSA-N

物化性质

• 沸点：
  415.9±45.0 °C(Predicted)
• 密度：
  1.390±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  88.5
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-((tert-butoxycarbonyl)amino)-2-chloroisonicotinic acid 在 三氟乙酸 、 三氯氧磷 作用下， 以 二氯甲烷 为溶剂， 反应 22.0h， 生成 4,8-二氯吡啶并[3,4-D]嘧啶
  参考文献：
  名称：

  Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors

  摘要：

  A highly ligand efficient, novel 8-oxo-pyridopyrimidine containing inhibitor of Jak1 and Jak2 isoforms with a pyridone moiety as the hinge-binding motif was discovered. Structure-based design strategies were applied to significantly improve enzyme potency and the polarity of the molecule was adjusted to gain cellular activity. The crystal structures of two representative inhibitors bound to Jak1 were obtained to enable SAR exploration. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.08.082
• 作为产物：
  描述：

  3-氨基-2-氯吡啶 在 4-二甲氨基吡啶 、 正丁基锂 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 4.5h， 生成 3-((tert-butoxycarbonyl)amino)-2-chloroisonicotinic acid
  参考文献：
  名称：

  [EN] CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS
  [FR] ENTITÉS CHIMIQUES, COMPOSITIONS ET MÉTHODES PARTICULIÈRES

  摘要：

  公开号：

  WO2015027222A3

文献信息

• CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS
  申请人：NeuPharma, Inc.

  公开号：US20150175601A1

  公开（公告）日：2015-06-25

  Chemical entities that are kinase inhibitors, pharmaceutical compositions and methods of treatment of cancer are described.

  本文描述了一些抑制激酶的化学实体、制药组合物以及治疗癌症的方法。
• Substituted quinazolines for inhibiting kinase activity
  申请人：NeuPharma, Inc.

  公开号：US10172868B2

  公开（公告）日：2019-01-08

  Chemical entities that are kinase inhibitors, pharmaceutical compositions and methods of treatment of cancer are described.

  本文介绍了作为激酶抑制剂的化学实体、药物组合物和治疗癌症的方法。
• A convergent synthesis of the imidazopyridine scaffold of fluorescent alkaloid ageladine A
  作者：Tomoko Mineno、Hisao Kansui、Hitoshi Yoshimitsu

  DOI：10.1016/j.tetlet.2011.04.024

  日期：2011.6

  A convergent synthesis of the imidazopyridine scaffold of fluorescent alkaloid ageladine A (1) has been achieved, employing 3-amino-2-chloropyridine as the staring material. A carboxylic acid was introduced using n-butyllithium and dry ice as the key reaction. (C) 2011 Elsevier Ltd. All rights reserved.
• Pyridopyrimidinone Compounds for Modulating the Catalytic Activity of Histone Lysine Demethylases (KDMs)
  申请人：Dong-A Socio Holdings Co., Ltd.

  公开号：US20170057955A1

  公开（公告）日：2017-03-02

  The present invention provides a compound of formula (I) being capable of modulating the activity of histone lysine demethylase (KDM), pharmaceutical compositions thereof, methods to prepare the said compounds, and the use of such compounds as a medicament. The compound of formula (I) acts as KDM inhibitor with marked potency, thereby having an outstanding potential for a pharmaceutical intervention of cancer and any other diseases related to KDM dysregulation.
• SUBSTITUTED QUINAZOLINES FOR INHIBITING KINASE ACTIVITY
  申请人：NeuPharma, Inc.

  公开号：US20170196881A1

  公开（公告）日：2017-07-13

  Chemical entities that are kinase inhibitors, pharmaceutical compositions and methods of treatment of cancer are described.