1-Methyl-4-(3-chlor-propionyl)-piperazin | 60407-45-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-Methyl-4-(3-chlor-propionyl)-piperazin
• 英文别名: 3-Chloro-1-(4-methylpiperazin-1-yl)propan-1-one
• CAS: 60407-45-6
• 化学式: C₈H₁₅ClN₂O
• mdl: MFCD00783714
• 分子量: 190.673
• InChiKey: OEJAGPGZKJGHKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  23.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4,5-二苯基-4噁唑啉 、 1-Methyl-4-(3-chlor-propionyl)-piperazin 在 potassium carbonate 作用下， 以 乙醇 为溶剂， 反应 4.0h， 生成 1-[3-(4,5-diphenyl-oxazol-2-ylsulfanyl)-propionyl]-4-methyl-piperazine
  参考文献：
  名称：

  Mattalia; Serafini; Bucciarelli, Farmaco, Edizione Scientifica, 1976, vol. 31, # 6, p. 457 - 467

  摘要：

  DOI：

文献信息

• SUBSTITUTED BENZOXAZINE AND RELATED COMPOUNDS
  申请人：THE J. DAVID GLADSTONE INSTITUTES, A TESTAMENTARY TRUST ESTABLISHED UNDER THE WILL OF J. DAVID GLAD

  公开号：US20160326123A1

  公开（公告）日：2016-11-10

  The present invention relates to compounds including but not limited to of any one of formulas Ia, Ib, IIa, IIb, IIIa, IIIb, and IV to VI, VIIa, VIIb, VIIIa, VIIIb and VIIIc as described herein and their tautomers and/or pharmaceutically acceptable salts, compositions, and methods of uses thereof.

  本发明涉及包括但不限于以下任一式Ia、Ib、IIa、IIb、IIIa、IIIb和IV至VI、VIIa、VIIb、VIIIa、VIIIb和VIIIc的化合物，以及其互变异构体和/或药用可接受的盐、组合物和使用方法。
• Synthesis, Cytotoxic Activity and 2D-QSAR Study of Some Imidazoquinazoline Derivatives
  作者：Hanan Georgey

  DOI：10.3390/molecules19033777

  日期：——

  A novel series of 4-substituted amino-7,8-dimethoxy-1-phenylimidazo[1,5-a]quinazolin-5(4H)-one derivatives was designed, synthesized and tested for their antitumor activity against a human mammary carcinoma cell line (MCF7). Compound 5a was found to be the most active derivative. Physico-chemical parameters were also determined and revealed that most of the compounds obeyed the “rule of five” properties with good absorption percentages. 2D-QSAR studies revealed a well predictive and statistically significant and cross validated QSAR model that helps to explore some expectedly potent compounds.

  本研究设计、合成了一系列新型 4-取代氨基-7,8-二甲氧基-1-苯基咪唑并[1,5-a]喹唑啉-5(4H)-酮衍生物，并测试了它们对人类乳腺癌细胞系（MCF7）的抗肿瘤活性。结果发现，化合物 5a 是活性最强的衍生物。此外，还测定了化合物的理化参数，结果表明大多数化合物都符合 "五则运算"，具有良好的吸收率。二维-QSAR 研究揭示了一个具有良好预测性、统计意义和交叉验证的 QSAR 模型，该模型有助于发现一些预期有效的化合物。
• Novel quinazoline-dione compounds, process for production thereof and pharmaceutical use thereof
  申请人：Ishikawa, Masayuki

  公开号：EP0040793A1

  公开（公告）日：1981-12-02

  A 5,6,7-substituted-2,4 (1H,3H)-quinazolinedione compound of the formula (I), wherein R1, R2, R3, A and B as defined in claim 1 and its acid addition salt; and a vasodilating and hypotensive composition containing the aforesaid compound.

  一种式（I）的 5，6，7-取代的-2，4（1H，3H）-喹唑啉二酮化合物、 其中 R1、R2、R3、A 和 B 如权利要求 1 所定义及其酸加成盐；以及含有上述化合物的血管扩张和降血压组合物。
• AMINO QUINAZOLINONE, AMINO ISOQUINOLONE DERIVATIVES AND APPLICATION THEREOF
  申请人：Zhejiang University

  公开号：EP3904343A1

  公开（公告）日：2021-11-03

  Provided by the present invention are an amino quinazolinone and amino isoquinolone derivatives. It is verified by numerous experiments that the compounds provided by the present invention have good inhibiting effects on PI3Kα and PI3Kγ, most of the compounds have prominent inhibiting effect on PI3Kα, and show strong growth inhibiting effect on PIK3CA mutant tumor cells such as human breast cancer cell strain (MCF7). Therefore, the amino quinazolinone and amino isoquinolone derivatives according to the present invention can be applied in the preparation of anti-tumor and anti-inflammatory medicines, and can be used as PI3Kα inhibitors in the preparation of medicines for treatment of human or animal cell proliferation related tumors, the medicines comprising the derivatives any one or more of pharmaceutically acceptable salts and solvates thereof as well as pharmaceutically acceptable carriers. Formulas a and b for the compounds of the present invention are shown as below:

  本发明提供了一种氨基喹唑啉酮和氨基异喹啉酮衍生物。经大量实验验证，本发明提供的化合物对PI3Kα和PI3Kγ具有良好的抑制作用，大部分化合物对PI3Kα的抑制作用突出，对PIK3CA突变肿瘤细胞如人乳腺癌细胞株（MCF7）具有较强的生长抑制作用。因此，根据本发明的氨基喹唑啉酮和氨基异喹啉酮衍生物可应用于制备抗肿瘤和抗炎药物，并可作为PI3Kα抑制剂用于制备治疗人或动物细胞增殖相关肿瘤的药物，这些药物包括衍生物的任意一种或多种药学上可接受的盐和溶液以及药学上可接受的载体。本发明化合物的配方 a 和 b 如下所示：
• Substituted benzoxazine and related compounds
  申请人：THE J. DAVID GLADSTONE INSTITUTES, A TESTAMENTARY TRUST ESTABLISHED UNDER THE WILL OF J. DAVID GLADSTONE

  公开号：US10087151B2

  公开（公告）日：2018-10-02

  The present invention relates to compounds including but not limited to of any one of formulas Ia, Ib, IIa, IIb, IIIa, IIIb, and IV to VI, VIIa, VIIb, VIIIa, VIIIb and VIIIc as described herein and their tautomers and/or pharmaceutically acceptable salts, compositions, and methods of uses thereof.

  本发明涉及的化合物包括但不限于本文所述的式 Ia、Ib、IIa、IIb、IIIa、IIIb 和 IV 至 VI、VIIa、VIIb、VIIIa、VIIIb 和 VIIIc 中的任意一种及其同系物和/或药学上可接受的盐、组合物及其使用方法。