7-fluorobenzo[d]isothiazol-3(2H)-one | 159803-13-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 7-fluorobenzo[d]isothiazol-3(2H)-one
• 英文别名: 7-Fluoro-1,2-benzothiazol-3-one
• CAS: 159803-13-1
• 化学式: C₇H₄FNOS
• 分子量: 169.179
• InChiKey: ZYKJOSTUGJOCHI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  7-fluorobenzo[d]isothiazol-3(2H)-one 在 potassium carbonate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.25h， 生成 2-(7-fluoro-3-oxobenzo[d]isothiazol-2(3H)-yl)-N-phenylacetamide
  参考文献：
  名称：

  基于苯并异噻唑酮支架发现高效 SARS-CoV-2 Mpro 抑制剂

  摘要：

  COVID-19 大流行严重影响了全球经济和公共卫生。尽管疫苗开发取得了成功，但它不足以对抗包括 Delta 变体在内的更具传染性的突变株，这表明需要替代治疗策略，例如小分子化合物开发。在这项工作中，基于来自高通量不同化合物库筛选的活性化合物，设计并测试了一系列 SARS-CoV-2 主要蛋白酶 (M pro ) 抑制剂。与 PL pro相比，最有效的化合物 ( 16b-3)显示出有效的 SARS-CoV-2 M pro抑制作用，IC 50值为 116 nM 并且对 SARS-CoV-2 M pro具有选择性和 RdRp。这类新化合物可用作进一步优化抗 COVID-19 药物发现的潜在线索。

  DOI：

  10.1016/j.bmcl.2022.128526
• 作为产物：
  描述：

  (2-Carbonochloridoyl-6-fluorophenyl) thiohypochlorite 在 氨 作用下， 以 四氯化碳 为溶剂， 反应 2.0h， 生成 7-fluorobenzo[d]isothiazol-3(2H)-one
  参考文献：
  名称：

  Antimicrobial activity of fluorinated 1,2-benzisothiazol-3(2H)-ones and 2,2′-dithiobis(benzamides)

  摘要：

  Fluoro and trifluoromethyl derivatives of 1,2-benzisothiazol-3(2H)-ones and the 2,2'-dithiobis(benzamides) have been prepared and their antifungal and antibacterial activity evaluated. Several compounds were found highly active against fungi and Gram-positive microorganisms and a few derivatives displayed some activity against Gram-negative strains. Structure-activity relationships are proposed.

  DOI：

  10.1016/0223-5234(94)90132-5

文献信息

• [EN] NEUROPROTECTIVE PDI MODULATING SMALL MOLECULES AND METHODS OF USE THEREOF<br/>[FR] PETITES CELLULES MODULANT LE PDI NEUROPROTECTEUR ET LEURS MÉTHODES D'UTILISATION
  申请人：UNIV COLUMBIA

  公开号：WO2020113222A1

  公开（公告）日：2020-06-04

  The present disclosure provides, inter alia, compounds and compositions having the formula (I) as defined herein. Methods of using and making such compounds and compositions are also provided. The present disclosure further provides screening methods, including detectable probes as well as diagnostic methods and methods for monitoring the progress of a disease, such as a neurodegenerative disease.

  本公开提供具有以下式(I)所定义的化合物和组合物，等等。还提供使用和制备这种化合物和组合物的方法。本公开还提供筛选方法，包括可检测的探针，以及诊断方法和监测疾病进展的方法，如神经退行性疾病。
• [EN] 3-AMINO-BENZO [D] ISOTHIAZOLE DIOXIDE DERIVATIVES AND THEIR USE AS PESTICIDES<br/>[FR] DÉRIVÉS DE DIOXYDE DE 3-AMINO-BENZO [D] ISOTHIAZOLE ET LEUR UTILISATION EN TANT QUE PESTICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2009141305A1

  公开（公告）日：2009-11-26

  A compound of Formula (I) or Formula (II) where W is C-R3; X is C-R4; Y is C-R5; R1 and R6, independently of each other, is, for example, H, C1 -C6-alkyl, C2-C6-alkenyl, C2-C6- alkynyl, C3-C8-cycloalkyl or C1 -C6-alkyl-C(=O); R2 is H; and R3, R4 and R5, independently of each other, are, for example, H, halogen, cyano, nitro, C1 -C6- alkyl, or C1 -C6-haloalkyl; provided that in formula Il R1 is H and R6 is as defined above; and in formula I that (a) at least one of R1 and R3 to R6 is other than hydrogen, (b) R3 or R4 is other than Cl when in each instance the remaining five groups of R1 to R6 are hydrogen, and (c) (i) R3 is other than methyl, (ii) R4 is other than Cl, (iii) R5 is other than Cl and (iv) R3 is not Cl when R5 is methoxy, when in each instance (i) to (iv) R1 is H, R6 is MeC(=0), and remaining groups of R2 to R5 are hydrogen; and/or salts thereof; and their use as as pesticidal agents.

  化合物的化学式（I）或化学式（II），其中W是C-R3；X是C-R4；Y是C-R5；R1和R6，彼此独立，例如是H，C1-C6-烷基，C2-C6-烯基，C2-C6-炔基，C3-C8-环烷基或C1-C6-烷基-C(=O)；R2是H；R3、R4和R5，彼此独立，例如是H，卤素，氰基，硝基，C1-C6-烷基或C1-C6-卤代烷基；但在化学式II中R1是H且R6如上所定义；在化学式I中（a）至少有一个R1和R3到R6不是氢，（b）当R1到R6的其余五个基团都是氢时，R3或R4不是氯，（c）（i）R3不是甲基，（ii）R4不是氯，（iii）R5不是氯，（iv）当R5是甲氧基时，R3不是氯，在每种情况下（i）到（iv）中，R1是H，R6是MeC(=0)，剩余的基团从R2到R5是氢；和/或其盐；以及它们作为杀虫剂的用途。
• TARGETING HUMAN THYMIDYLATE KINASE INDUCES DNA REPAIR TOXICITY IN MALIGNANT TUMOR CELLS
  申请人：NATIONAL YANG-MING UNIVERSITY

  公开号：US20160151362A1

  公开（公告）日：2016-06-02

  The present invention relates to novel TMPK inhibitor and their methods of use. In particular, it relates to novel TMPK inhibitor of Formula (I) and therapeutics that decrease the cellular dTTP level to suppress the growth and inhibit DNA repair in tumor cells and acts as a novel chemosensitizer, which are useful in methods for treating or preventing cancers.

  本发明涉及一种新型TMPK抑制剂及其使用方法。具体而言，涉及一种新型公式（I）的TMPK抑制剂和治疗剂，可降低细胞dTTP水平以抑制肿瘤细胞的生长和DNA修复，作为一种新型化疗增敏剂，在治疗或预防癌症的方法中有用。
• 3-AMINO-BENZO [D]ISOTHIAZOLE DIOXIDE DERIVATIVES AND THEIR USE AS PESTICIDES
  申请人：Syngenta Participations AG

  公开号：EP2294059A1

  公开（公告）日：2011-03-16
• SMALL MOLECULE OXIDIZERS OF PDI AND THEIR USE
  申请人：THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK

  公开号：US20180092908A1

  公开（公告）日：2018-04-05

  The present invention provides a method for treating or ameliorating the effects of a neurodegenerative disorder in a subject in need thereof. The method includes, for example, administering to the subject an effective amount of a compound selected from: combinations thereof, or an N-oxide, crystalline form, hydrate thereof, or a pharmaceutically acceptable salt thereof. The present invention also provides a method for treating or ameliorating the effects of a condition associated with increased protein disulfide isomerase (PDI) activity and a method of modulating PDI activity in a cell. The present invention also provides compounds, salts, compositions and kits useful for the provided methods.