1-(4-((4-ethylpiperazine-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(3-(2-oxo-2,3-dihydro-1H-thieno[3,4-b][1,4]diazepine-4-yl)phenyl)urea

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻烯杂卓类
• 英文名称: 1-(4-((4-ethylpiperazine-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(3-(2-oxo-2,3-dihydro-1H-thieno[3,4-b][1,4]diazepine-4-yl)phenyl)urea
• 英文别名: 1-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoro methyl)phenyl)-3-(3-(2-oxo-2,3-dihydro-1H-thieno-[3,4-b][1,4]diazepin-4-yl)phenyl)urea；1-[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea；1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea
• 化学式: C₂₈H₂₉F₃N₆O₂S
• 分子量: 570.638
• InChiKey: XFIIVZCMWQPYCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  40
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  117
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3-硝基苯甲酰乙酸乙酯 在 铁粉 、 氯化铵 作用下， 以 四氢呋喃 、 5,5-dimethyl-1,3-cyclohexadiene 、 水 为溶剂， 反应 0.17h， 生成 1-(4-((4-ethylpiperazine-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(3-(2-oxo-2,3-dihydro-1H-thieno[3,4-b][1,4]diazepine-4-yl)phenyl)urea
  参考文献：
  名称：

  发现靶向多种蛋白激酶的新型4-芳基-噻吩并[1,4]二氮杂-2-酮衍生物作为抗癌剂。

  摘要：

  合成了一系列4-芳基-噻吩并[1,4]二氮杂-2--2-酮，并评估了它们对A375P黑色素瘤和U937造血细胞系的抗增殖活性。几种化合物对两种细胞系均表现出非常强的抗增殖活性，其活性优于参考标准索拉非尼。制备了具有各种疏水性部分的酰胺（8a-8i，9a-9m）和尿素（10a-10d，11a-11d）。最有效的抑制剂10d之一，1-（4-（（4-乙基哌嗪-1-基）甲基）-3-（三氟甲基）苯基）-3-（4-（2-氧代-2,3-二氢-发现1H-噻吩并[3,4-b] [1,4]二氮杂pin-4-基）苯基）脲是包括FMS激酶在内的多种蛋白激酶的强效抑制剂（IC50 = 3.73 nM），是一种有前途的候选药物用于癌症治疗的进一步发展。

  DOI：

  10.1016/j.bmc.2018.02.009

文献信息

• THIENODIAZEPINE DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, AND PHARMACEUTICAL COMPOSITION CONTAINING SAME AS ACTIVE INGREDIENT
  申请人：Industry-University Cooperation Foundation Hanyang University ERICA Campus

  公开号：US20180037589A1

  公开（公告）日：2018-02-08

  The present invention relates to novel thienodiazepine derivatives or pharmaceutically acceptable salts thereof, and a pharmaceutical composition including the same. The thienodiazepine derivatives or pharmaceutically acceptable salts thereof exhibit selective inhibition activities against protein kinases such as c-Kit, FLT3, FMS, LYN, RAF1, VEGFR3, PDGFRa, PDGFRb, RET, etc., and thus can be used as a pharmaceutical composition for prevention or treatment of abnormal cell growth diseases.

  本发明涉及新型噻二唑啉衍生物或其药用盐，以及包括它们的药物组合物。这些噻二唑啉衍生物或其药用盐对蛋白激酶如c-Kit、FLT3、FMS、LYN、RAF1、VEGFR3、PDGFRA、PDGFRb、RET等表现出选择性抑制活性，因此可用作预防或治疗异常细胞生长疾病的药物组合物。
• Thienodiazepine derivatives or pharmaceutically acceptable salts thereof, and pharmaceutical composition including the same as an active ingredient
  申请人：Industry-University Cooperation Foundation Hanyang University ERICA Campus

  公开号：US10174047B2

  公开（公告）日：2019-01-08

  The present invention relates to novel thienodiazepine derivatives or pharmaceutically acceptable salts thereof, and a pharmaceutical composition including the same. The thienodiazepine derivatives or pharmaceutically acceptable salts thereof exhibit selective inhibition activities against protein kinases such as c-Kit, FLT3, FMS, LYN, RAF1, VEGFR3, PDGFRa, PDGFRb, RET, etc., and thus can be used as a pharmaceutical composition for prevention or treatment of abnormal cell growth diseases.

  本发明涉及新型噻二氮卓衍生物或其药学上可接受的盐，以及包括其在内的药物组合物。噻二氮卓衍生物或其药学上可接受的盐类对蛋白激酶如 c-Kit、FLT3、FMS、LYN、RAF1、VEGFR3、PDGFRA、PDGFRb、RET 等具有选择性抑制活性，因此可用作预防或治疗异常细胞生长疾病的药物组合物。
• [EN] THIENODIAZEPINE DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, AND PHARMACEUTICAL COMPOSITION CONTAINING SAME AS ACTIVE INGREDIENT<br/>[FR] DÉRIVÉ THIÉNODIAZÉPINE OU SEL PHARMACEUTIQUEMENT ACCEPTABLE DE CE DERNIER, ET COMPOSITION PHARMACEUTIQUE LE CONTENANT EN TANT QUE PRINCIPE ACTIF<br/>[KO] 티에노디아제핀 유도체 또는 이의 약학적으로 허용가능한 염, 및 이를 유효성분으로 포함하는 약학적 조성물
  申请人：INDUSTRY-UNIV COOP FOUND HANYANG UNIV ERICA CAMPUS

  公开号：WO2016137060A1

  公开（公告）日：2016-09-01

  본 발명은 신규한 티에노디아제핀 유도체, 이의 약학적으로 허용가능한 염, 및 이를 포함하는 약학적 조성물에 관한 것이다. 본 발명에 따른 티에노디아제핀 유도체 또는 이의 약학적으로 허용가능한 염은 c-Kit, FLT3, FMS, LYN, RAF1, VEGFR3, PDGFRa, PDGFRb, RET 등과 같은 단백질 키나아제에 대해 선택적인 저해 활성을 나타내어 비정상 세포 성장 질환의 예방 또는 치료용 약학적 조성물로 이용될 수 있다.