3’-氯联苯-3-羧酸 | 168619-06-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3’-氯联苯-3-羧酸
• 中文别名: 3'-氯-[1,1'-联苯]-3-羧酸；3'-氯联苯-3-羧酸；3'-氯-3-联苯甲酸
• 英文名称: 3'-chloro-[1,1'-biphenyl]-3-carboxylic acid
• 英文别名: 3'-chloro[1,1‘-biphenyl]-3-carboxylic acid；3'-Chloro-biphenyl-3-carboxylic acid；3-(3-chlorophenyl)benzoic acid
• CAS: 168619-06-5
• 化学式: C₁₃H₉ClO₂
• 分子量: 232.666
• InChiKey: CUYOMAWUBKMNDE-UHFFFAOYSA-N

物化性质

• 沸点：
  421.3±28.0 °C(Predicted)
• 密度：
  1.298±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2916399090

反应信息

• 作为反应物：
  描述：

  3’-氯联苯-3-羧酸 在 4-二甲氨基吡啶 、 potassium cyanide 、 羟胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 16.0h， 生成 (2S,3S)-2-((3'-chloro-[1,1'-biphenyl]-3-yl)formamido)-N-hydroxy-3-methylpentanamide
  参考文献：
  名称：

  Synthesis and activity of isoleucine sulfonamide derivatives as novel botulinum neurotoxin serotype A light chain inhibitors

  摘要：

  The botulinum neurotoxin (BoNT) is the most lethal protein known to man causing the deadly disease botulinum. The neurotoxin, composed of a heavy (HC) and light (LC) chain, work in concert to cause muscle paralysis. A therapeutic strategy to treat individuals infected with the neurotoxin is inhibiting the catalytic activity of the BoNT LC. We report the synthesis, inhibition study and computational docking analysis of novel small molecule BoNT/A LC inhibitors. A structure activity relationship study resulted in the discovery of D-isoleucine functionalized with a hydroxamic acid on the C-terminal and a biphenyl with chlorine at C- 2 connected by a sulfonamide linker at the N-terminus. This compound has a measured IC50 of 0.587 mu M for the BoNT/A LC. Computational docking analysis indicates the sulfonamide linker adopts a geometry that is advantageous for binding to the BoNT LC active site. In addition, Arg363 is predicted to be involved in key binding interactions with the scaffold in this study.

  DOI：

  10.1016/j.bmc.2020.115659
• 作为产物：
  描述：

  3-溴苯甲酸甲酯 在 四(三苯基膦)钯 、 sodium carbonate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 乙二醇二甲醚 、 乙醇 、 水 为溶剂， 反应 24.17h， 生成 3’-氯联苯-3-羧酸
  参考文献：
  名称：

  Synthesis and activity of isoleucine sulfonamide derivatives as novel botulinum neurotoxin serotype A light chain inhibitors

  摘要：

  The botulinum neurotoxin (BoNT) is the most lethal protein known to man causing the deadly disease botulinum. The neurotoxin, composed of a heavy (HC) and light (LC) chain, work in concert to cause muscle paralysis. A therapeutic strategy to treat individuals infected with the neurotoxin is inhibiting the catalytic activity of the BoNT LC. We report the synthesis, inhibition study and computational docking analysis of novel small molecule BoNT/A LC inhibitors. A structure activity relationship study resulted in the discovery of D-isoleucine functionalized with a hydroxamic acid on the C-terminal and a biphenyl with chlorine at C- 2 connected by a sulfonamide linker at the N-terminus. This compound has a measured IC50 of 0.587 mu M for the BoNT/A LC. Computational docking analysis indicates the sulfonamide linker adopts a geometry that is advantageous for binding to the BoNT LC active site. In addition, Arg363 is predicted to be involved in key binding interactions with the scaffold in this study.

  DOI：

  10.1016/j.bmc.2020.115659

文献信息

• [EN] HETEROARYL COMPOUNDS AND THEIR USE AS MER INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROARYLE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE MER
  申请人：DONG A SOCIO HOLDINGS CO LTD

  公开号：WO2018071343A1

  公开（公告）日：2018-04-19

  Compounds of formula (I) [Formula should be inserted here] and a pharmaceutically acceptable salt thereof, wherein A, R1, R2, R3, R4, R5, R6, R7, R24, X, L, n and p are as defined in the specification, are useful for treating or preventing Mer tyrosine kinase receptor modulated disease or conditions. Also described are pharmaceutical compositions of compounds of formula (I), and methods for using such compounds and compositions.

  式(I)的化合物及其药学上可接受的盐，其中A、R1、R2、R3、R4、R5、R6、R7、R24、X、L、n和p如规范中定义的那样，可用于治疗或预防Mer酪氨酸激酶受体调节的疾病或症状。还描述了式(I)的化合物的药物组合物，以及使用这些化合物和组合物的方法。
• NOVEL COMPOUNDS WITH THYMINE SKELETON FOR USE IN MEDICINE
  申请人：TECHNISCHE UNIVERSITÄT DRESDEN

  公开号：US20210130328A1

  公开（公告）日：2021-05-06

  The present invention relates to novel compounds as new chemical entities with thymine skeleton, these compounds for use as in medicine, especially in the treatment of carcinoma, HSP27-associated diseases and cystic fibrosis; and a pharmaceutical product containing at least one of these compounds. Finally, a method of production of that novel compounds is presented. General formula of these compounds is formula (I): as further defined in claim 1.

  本发明涉及一种新型具有胸腺嘧啶骨架的化合物，这些化合物用于医药领域，特别是用于治疗癌症、HSP27相关疾病和囊性纤维化；以及含有至少一种这些化合物的药物产品。最后，提供了一种生产这些新型化合物的方法。这些化合物的一般化学式为式(I)，如权利要求书中进一步定义。
• [EN] NOVEL ANTIFUNGAL PYRIDINYLHYDRAZIDE DERIVATIVES<br/>[FR] NOUVEAUX DÉRIVÉS ANTIFONGIQUES DE PYRIDINYLHYDRAZIDE
  申请人：DAE WOONG PHARMA

  公开号：WO2015034271A1

  公开（公告）日：2015-03-12

  The present invention relates to novel pyridinylhydrazide derivatives and a method for manufacturing the same. The pyridinylhydrazide derivatives of the present invention have excellent antifungal and fungicidal activities, and thus will be useful for the prevention and treatment of various fungal infections. Additionally, the pyridinylhydrazide derivatives of the present invention, unlike other fungicidal preparations, can be orally administered.

  本发明涉及新型吡啶基肼衍生物及其制备方法。本发明的吡啶基肼衍生物具有优异的抗真菌和杀真菌活性，因此可用于预防和治疗各种真菌感染。此外，与其他真菌杀菌制剂不同，本发明的吡啶基肼衍生物可以口服。
• [EN] GUANIDINE DERIVATIVES AS INHIBITORS OF Na/H EXCHANGE IN CELLS<br/>[FR] DERIVES DE GUANIDINE, UTILISES COMME INHIBITEURS DE L'ECHANGE DE Na/H DANS LES CELLULES
  申请人：FUJISAWA PHARMACEUTICAL CO., LTD.

  公开号：WO1994026709A1

  公开（公告）日：1994-11-24

  (EN) Guanidine derivatives of formula (I), wherein Y is N or C-R1 (in which R1 is hydrogen, lower alkyl, hydroxy, protected hydroxy, etc.), R2 is hydrogen, aryl which may have one suitable substituent, aryloxy, etc., R3 is hydrogen, lower alkoxy, hydroxy, protected hydroxy, etc., Z is N or C-R4 (in which R4 is hydrogen, carboxy, protected carboxy, nitro, halogen, hydroxy(lower)alkyl, etc.), and W is N or C-R12 (in which R12 is hydrogen, lower alkoxy, nitro, hydroxy or protected hydroxy), and pharmaceutically acceptable salts thereof which are useful as a medicament.(FR) L'invention se rapporte à des dérivés de guanidine, représentés par la formule (I), où Y représente N ou C-R1 (où R1 représente hydrogène, alkyle inférieur, hydroxy, hydroxy protégé, etc.), R2 représente hydrogène, aryle qui peut comporter un substituant approprié, aryloxy, etc., R3 représente hydrogène, alcoxy inférieur, hydroxy, hydroxy protégé, etc., Z représente N ou C-R4 (où R4 représente hydrogène, carboxy, carboxy protégé, nitro, halogène, hydroxy alkyle (inférieur), etc.), et W représente N ou C-R12 (où R12 représente hydrogène, alcoxy inférieur, nitro, hydroxy ou hydroxy protégé), ainsi qu'à des sels pharmaceutiquement acceptables de ces dérivés, utiles comme médicaments.

  (中) 公式(I)中的guanidine衍生物，其中Y是N或C-R1（其中R1是氢，低烷基，羟基，保护羟基等），R2是氢，芳基（可能有一个适当的取代基），芳氧基等，R3是氢，低烷氧基，羟基，保护羟基等，Z是N或C-R4（其中R4是氢，羧基，保护羧基，硝基，卤素，羟基（低）烷基等），W是N或C-R12（其中R12是氢，低烷氧基，硝基，羟基或保护羟基），以及其药学上可接受的盐，可用作药物。
• COMPOUNDS WITH THYMINE SKELETON FOR USE IN MEDICINE
  申请人：Technische Universität Dresden

  公开号：EP3819006A1

  公开（公告）日：2021-05-12

  The present invention relates to novel compounds as new chemical entities with thymine skeleton, these compounds for use as in medicine, especially in the treatment of carcinoma, HSP27-associated diseases and cystic fibrosis; and a pharmaceutical product containing at least one of these compounds. Finally, a method of production of that novel compounds is presented. General formula of these compounds is formula (I): as further defined in claim 1.

  本发明涉及作为具有胸腺嘧啶骨架的新化学实体的新型化合物，这些化合物可用于医药，特别是治疗癌症、HSP27 相关疾病和囊性纤维化；以及含有至少一种这些化合物的医药产品。最后，还介绍了一种生产这种新型化合物的方法。 这些化合物的通式为式（I）： 如权利要求 1 所进一步定义。