acetylphenyl isocyanate | 401566-90-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: acetylphenyl isocyanate
• 英文别名: 3'-isocyanatoacetophenone；2-Acetylphenyl isocyanate；1-(2-isocyanatophenyl)ethanone
• CAS: 401566-90-3
• 化学式: C₉H₇NO₂
• 分子量: 161.16
• InChiKey: KIEKZKLQIRABBK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  46.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (S)-3-phenyl-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole 、 acetylphenyl isocyanate 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以26%的产率得到(S)-N-(2-acetylphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
  参考文献：
  名称：

  Synthesis and structure-activity relationship study of pyrrolidine-oxadiazoles as anthelmintics against Haemonchus contortus

  摘要：

  Parasitic roundworms (nematodes) are significant pathogens of humans and animals and cause substantive socioeconomic losses due to the diseases that they cause. The control of nematodes in livestock animals relies heavily on the use of anthelmintic drugs. However, their extensive use has led to a widespread problem of drug resistance in these worms. Thus, the discovery and development of novel chemical entities for the treatment of parasitic worms of humans and animals is needed. Herein, we describe our medicinal chemistry optimization efforts of a phenotypic hit against Haemonchus contortus based on a pyrrolidine-oxadiazole scaffold. This led to the identification of compounds with potent inhibitory activities (IC50 = 0.78-22.4 mu M) on the motility and development of parasitic stages of H. contortus, and which were found to be highly selective in a mammalian cell counter-screen. These compounds could be used as suitable chemical tools for drug target identification or as lead compounds for further optimization. (C) 2020 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2020.112100
• 作为产物：
  描述：

  三光气 、 邻氨基苯乙酮 在 三乙胺 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 8.5h， 生成 acetylphenyl isocyanate
  参考文献：
  名称：

  Synthesis and structure-activity relationship study of pyrrolidine-oxadiazoles as anthelmintics against Haemonchus contortus

  摘要：

  Parasitic roundworms (nematodes) are significant pathogens of humans and animals and cause substantive socioeconomic losses due to the diseases that they cause. The control of nematodes in livestock animals relies heavily on the use of anthelmintic drugs. However, their extensive use has led to a widespread problem of drug resistance in these worms. Thus, the discovery and development of novel chemical entities for the treatment of parasitic worms of humans and animals is needed. Herein, we describe our medicinal chemistry optimization efforts of a phenotypic hit against Haemonchus contortus based on a pyrrolidine-oxadiazole scaffold. This led to the identification of compounds with potent inhibitory activities (IC50 = 0.78-22.4 mu M) on the motility and development of parasitic stages of H. contortus, and which were found to be highly selective in a mammalian cell counter-screen. These compounds could be used as suitable chemical tools for drug target identification or as lead compounds for further optimization. (C) 2020 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2020.112100

文献信息

• Heterocycle substituted purine derivatives as potent antiproliferative agents
  申请人：——

  公开号：US20030092909A1

  公开（公告）日：2003-05-15

  The compounds of the present invention are 2,6,9-trisubstituted purine derivatives which are inhibitors of cyclin/cdk complexes. The compounds of the current invention also are potent inhibitors of human cellular proliferation. As such, the compounds of the present invention constitute pharmaceutical compositions with a pharmaceutically acceptable carrier. Such compounds are useful in treating a disorder mediated by elevated levels of cell proliferation in a mammal compared to a healthy mammal by administering to such mammal an effective amount of the compound. Examples of the compounds of the present invention are represented by the following chemical structures: 1 with Y, V, A, R 1 , R 2 , R 3 , R 4 , R 7 , and n 1 defined herein.

  本发明的化合物是2,6,9-三取代嘌呤衍生物，是细胞周期蛋白/CDK复合物的抑制剂。本发明的化合物也是人类细胞增殖的强效抑制剂。因此，本发明的化合物构成了含有药用可接受载体的药物组合物。这些化合物在治疗哺乳动物中由于细胞增殖水平升高而引起的疾病方面具有用处，通过向该类哺乳动物投与有效量的该化合物。本发明的化合物的示例由以下化学结构表示： 1 其中Y、V、A、R 1 、R 2 、R 3 、R 4 、R 7 和n 1 在此定义。
• Biaryl substituted purine derivatives as potent antiproliferative agents
  申请人：——

  公开号：US20020091263A1

  公开（公告）日：2002-07-11

  The compounds of the present invention are 2,6,9-trisubstituted purine derivatives which are inhibitors of cyclin/cdk complexes. The compounds of the current invention also are potent inhibitors of human cellular proliferation. As such, the compounds of the present invention constitute pharmaceutical compositions with a pharmaceutically acceptable carrier. Such compounds are useful in treating a disorder mediated by elevated levels of cell proliferation in a mammal compared to a healthy mammal by administering to such mammal an effective amount of the compound. Examples of the compounds of the present invention are represented by the following chemical structures: 1 with X, Y, V, A, R 1 , R 2 , R 3 , R 4 , and n 1 defined herein.

  本发明的化合物是2,6,9-三取代嘌呤衍生物，是细胞周期蛋白/CDK复合物的抑制剂。本发明的化合物也是人类细胞增殖的强效抑制剂。因此，本发明的化合物构成了含有药用可接受载体的药物组合物。这些化合物在治疗哺乳动物中由于细胞增殖水平升高而引起的疾病方面具有用处，通过向该类哺乳动物投与有效量的该化合物。本发明的化合物的示例由以下化学结构表示： 1 其中X、Y、V、A、R 1 、R 2 、R 3 、R 4 和n 1 在此定义。
• NITROGEN SUBSTITUTED BIARYL PURINE DERIVATIVES AS POTENT ANTIPROLIFERATIVE AGENTS
  申请人：——

  公开号：US20030087906A1

  公开（公告）日：2003-05-08

  The compounds of the present invention are 2,6,9-trisubstituted purine derivatives which are inhibitors of cyclin/cdk complexes. The compounds of the current invention also are potent inhibitors of human cellular proliferation. As such, the compounds of the present invention constitute pharmaceutical compositions with a pharmaceutically acceptable carrier. Such compounds are useful in treating a disorder mediated by elevated levels of cell proliferation in a mammal compared to a healthy mammal by administering to such mammal an effective amount of the compound. Examples of the compounds of the present invention are represented by the following chemical structures: 1 with X, Y, D, Q, V, A, R 1 , R 2 , R 3 , R 4 , and n 1 defined herein.

  本发明的化合物是2,6,9-三取代嘌呤衍生物，是细胞周期蛋白/蛋白激酶复合物的抑制剂。本发明的化合物也是人类细胞增殖的有效抑制剂。因此，本发明的化合物构成了含有药用可接受载体的药物组合物。这些化合物在治疗哺乳动物中由于细胞增殖水平升高而引起的疾病方面具有用处，通过向该类哺乳动物投与有效量的该化合物。本发明的化合物的示例由以下化学结构表示： 1 其中X、Y、D、Q、V、A、R 1 、R 2 、R 3 、R 4 和n 1 在此定义。
• Nitrogen-containing heterocyclic compound and use thereof
  申请人：Ikeura Yoshinori

  公开号：US20090156572A1

  公开（公告）日：2009-06-18

  The present invention relates to a compound represented by the formula wherein ring A is a nitrogen-containing heterocycle optionally further having substituent(s), ring B is an aromatic ring optionally having substituent(s), ring C is a cyclic group optionally having substituent(s), R 1 is a hydrogen atom, a hydrocarbon group optionally having substituent(s), an acyl group, a heterocyclic group optionally having substituent(s) or an amino group optionally having substituent(s), R 2 is an optionally halogenated C 1-6 alkyl group, m and n are each an integer of 0 to 5, m+n is an integer of 2 to 5, and is a single bond or a double bond, or a salt thereof and the like. Since the compound has a superior tachykinin receptor antagonistic action, and is useful as an agent for the prophylaxis or treatment of various diseases such as lower urinary tract diseases, gastrointestinal diseases, central nervous system diseases and the like.

  本发明涉及一种由下式表示的化合物：其中环A是含氮杂环，可选择地进一步具有取代基，环B是芳香环，可选择地具有取代基，环C是环状基团，可选择地具有取代基，R1是氢原子，一个碳氢基团，可选择地具有取代基，酰基，一个杂环基团，可选择地具有取代基或一个氨基团，可选择地具有取代基，R2是可选择卤代的C1-6烷基基团，m和n分别是0到5的整数，m+n是2到5的整数，是单键或双键，或其盐等。由于该化合物具有优越的催吐肽受体拮抗作用，可用作预防或治疗多种疾病的药物，如下尿道疾病、胃肠道疾病、中枢神经系统疾病等。
• Liposomal imexon
  申请人：——

  公开号：US20030129222A1

  公开（公告）日：2003-07-10

  Disclosed are novel compositions comprising a lipid and imexon or a derivative thereof. Also disclosed are liposomal compositions comprising imexon or a derivative thereof. Methods for administrating pharmaceutically acceptable compositions comprising a lipid and imexon or a derivative thereof for the treatment of diseases, such as cancer, are also disclosed herein.

  披露了包含脂质和伊美酮或其衍生物的新型组合物。还披露了包含伊美酮或其衍生物的脂质体组合物。本文还披露了用于治疗疾病（如癌症）的含有脂质和伊美酮或其衍生物的药用合成物的管理方法。