2-二乙基氨基乙基4-氨基-5-氯-2-甲氧基苯甲酸酯 | 137196-67-9

• 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: 2-二乙基氨基乙基4-氨基-5-氯-2-甲氧基苯甲酸酯
• 英文名称: 4-amino-5-chloro-2-methoxy-benzoic acid 2-diethylaminoethyl ester
• 英文别名: SDZ 205-557；2-methoxy-4-amino-5-chloro-benzoic acid 2-(diethylamino)ethyl ester；2-methoxy-4-amino-5-chlorobenzoic acid 2-(diethylamino)ethyl ester；2-(N,N-diethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate；2-diethylaminoethyl 4-amino-5-chloro-2-methoxybenzoate；NCGC00015916-04；2-(Diethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
• CAS: 137196-67-9
• 化学式: C₁₄H₂₁ClN₂O₃
• 分子量: 300.785
• InChiKey: FFNWMBDISAYHDC-UHFFFAOYSA-N

物化性质

• 溶解度：
  二甲基亚砜：100 mg/mL

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  20
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  64.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-氨基-5-氯-2-甲氧基苯甲酸 生成 2-二乙基氨基乙基4-氨基-5-氯-2-甲氧基苯甲酸酯
  参考文献：
  名称：

  XORISAKI, TOSIO;KONO, TAKASI;SAKIYAMA, XIDEHE;TAKASEH, NAGAMITI;TAGAMI, X+

  摘要：

  DOI：

文献信息

• Oxazabicyclo derivatives and their use as 5-HT4 receptor agonists
  申请人：NISSHIN FLOUR MILLING CO., LTD.

  公开号：EP0623621A1

  公开（公告）日：1994-11-09

  Oxazabicyclo derivatives of formula (I): wherein the variable groups are as defined in the specification, which are useful as 5-HT₄ receptor agonist for the treatment of digestive tract diseases.

  公式(I)的Oxazabicyclo衍生物：其中变量基团如规范中所定义，可用作5-HT₄受体激动剂，用于治疗消化道疾病。
• Drug evolution: drug design at hot spots
  申请人：Konishi Yasuo

  公开号：US20060110743A1

  公开（公告）日：2006-05-25

  A new method of designing and generating compounds having an increased probability of being drugs, drug candidates, or biologically active compounds, in particular having a therapeutic utility, is disclosed. The method consists of identifying a group of bioactive compounds, preferably of diverse therapeutic uses or biological activities and built on a common building block. In this group of compounds, side chains modifying the building block are identified and used to generate a second set of compounds according to the proposed methods of hybridization”, “single substitution” or “incorporation of frequently used side chains”. If the compounds in the second set built on the same building block contain an unusually large number of drugs, preferably with diverse therapeutic uses or biological activities, they constitute a “hot spot”. A focused combinatorial library of the “hot spot” is then generated, preferably by methods of combinatorial chemistry, and compounds of this library are screened for a variety of therapeutic uses or biological activities. The method generates drugs, drug candidates, or biologically active compounds with a high probability, without requiring any prior knowledge of biological targets.

  本文揭示了一种设计和生成化合物的新方法，这些化合物具有成为药物、药物候选物或生物活性化合物的概率增加，特别是具有治疗效用。该方法包括识别一组生物活性化合物，最好是具有不同治疗用途或生物活性，并建立在共同的基础上。在这组化合物中，识别修改基础结构的侧链，并使用“杂交”、“单一替换”或“纳入常用侧链”的建议方法生成第二组化合物。如果第二组化合物建立在相同的基础结构上，包含异常数量的药物，最好是具有不同治疗用途或生物活性，它们构成一个“热点”。然后通过组合化学的方法生成一个专注的组合式库，其中包括“热点”的化合物，并对该库中的化合物进行各种治疗用途或生物活性的筛选。该方法生成的药物、药物候选物或生物活性化合物具有高概率，无需任何先前的生物靶标知识。
• Repurposing amine and carboxylic acid building blocks with an automatable esterification reaction
  作者：Andrew McGrath、Rui Zhang、Khadija Shafiq、Tim Cernak

  DOI：10.1039/d2cc05670d

  日期：——

  amines and carboxylic acids that complement the popular amide coupling can significantly expand accessible chemical space if they yield products distinct from the classic R–NHC(O)–R′ amide arrangement. Here we have developed an amine–acid esterification reaction based on pyridinium salt activation of amine C–N bonds to create products of type R–OC(O)–R′ upon reaction with alkyl and aryl carboxylic acids

  结合胺和羧酸的新方法补充了流行的酰胺偶联，如果它们产生的产物不同于经典的 R-NHC(O)-R' 酰胺排列，则可以显着扩展可及的化学空间。在这里，我们开发了一种基于胺 C-N 键的吡啶盐活化的胺-酸酯化反应，在与烷基和芳基羧酸反应时产生 R-OC(O)-R' 类型的产物。正如开源机器人的自动化所证明的那样，该协议是健壮和简便的。
• BENZOIC ACID COMPOUND AND USE THEREOF AS MEDICINE
  申请人：YOSHITOMI PHARMACEUTICAL INDUSTRIES, LTD.

  公开号：EP0774460A1

  公开（公告）日：1997-05-21

  Benzoic acid compounds of the formula wherein each symbol is as defined in the specification, optical isomers thereof and pharmaceutically acceptable salts thereof; pharmaceutical composition comprising this compound and pharmaceutically acceptable additive; and serotonin 4 receptor agonists, gastrointestinal prokinetic agents and therapeutic agents for various gastrointestinal diseases, which comprise this compound as active ingredient. The compounds of the present invention selectively activate serotonin 4 receptor, and are useful medications for the prophylaxis and treatment of various gastrointestinal diseases (e.g., delayed gastric emptying, indigestion, meteorism, reflux esophagitis, abdominal indefinite complaint, intestinal pseudoileus, constipation, acute or chronic gastritis, gastric or duodenal ulcer, Crohn's disease, non-ulcer dyspepsia, ulcerative colitis, postgastrectomy syndrome, postoperative digestive function failure, gastrointestinal injury due to gastric neurosis, gastroptosis, diabetes, etc., and irritable bowel syndrome), central nervous disorders (e.g., schizophrenia, depression, anxiety, disturbance of memory and dementia), cardiac function disorders (e.g., cardiac failure and myocardial ischemia), urinary diseases (e.g., dysuria caused by urinary obstruction, ureterolith or prostatomegaly) and the like.

  式中的苯甲酸化合物 其中各符号如说明书中所定义，其光学异构体及其药学上可接受的盐；由该化合物和药学上可接受的添加剂组成的药物组合物；以及由该化合物作为活性成分的5-羟色胺4受体激动剂、胃肠促动力药和各种胃肠道疾病的治疗剂。 本发明的化合物可选择性地激活 5-羟色胺 4 受体，是预防和治疗各种胃肠道疾病（如胃排空延迟、消化不良等）的有效药物、胃排空延迟、消化不良、陨石症、反流性食管炎、腹部不定时主诉、肠假痔、便秘、急性或慢性胃炎、胃或十二指肠溃疡、克罗恩病、非溃疡性消化不良、溃疡性结肠炎、胃切除术后综合征、术后消化功能衰竭、胃神经官能症引起的胃肠道损伤、胃下垂、糖尿病等）、肠易激综合征（肠易激综合征）、胃溃疡、胃炎、胃溃疡等）、和肠易激综合征引起的胃肠道损伤）、中枢神经紊乱（如精神分裂症、抑郁症、焦虑症、记忆障碍和痴呆症）、心脏功能紊乱（如心力衰竭和心肌缺血）、泌尿系统疾病（如尿路梗阻、输尿管结石或前列腺肥大引起的排尿困难）等。
• Treatment of lower urinary tract symptoms associated with overactive bladder in men and women
  申请人：Jones Richard Charles

  公开号：US20050261344A1

  公开（公告）日：2005-11-24

  This invention relates to pharmaceutical combinations suitable for treating the lower urinary tract symptoms associated with either overactive bladder or mild to moderate benign prostatic hyperplasia, which combinations contain an alpha-adrenoceptor antagonist and a 5-HT 4 antagonist. The combinations of the invention are particularly suitable for treating moderate or severe symptomatology.

  本发明涉及适用于治疗与膀胱过度活跃症或轻度至中度良性前列腺增生症相关的下尿路症状的药物组合，这些组合含有一种α-肾上腺素受体拮抗剂和一种5-HT 4 拮抗剂。本发明的复方制剂尤其适用于治疗中度或重度症状。