4-(1H-purin-6-ylthio)butanoic acid ethyl ester | 91215-46-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 4-(1H-purin-6-ylthio)butanoic acid ethyl ester
• 英文别名: ethyl 4-(9H-purin-6-ylthio)butanoate；ethyl 4-(7H-purin-6-ylsulfanyl)butanoate
• CAS: 91215-46-2
• 化学式: C₁₁H₁₄N₄O₂S
• 分子量: 266.324
• InChiKey: LLIAXKKHCYFPTQ-UHFFFAOYSA-N

物化性质

• 沸点：
  386.7±52.0 °C(Predicted)
• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  18
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  106
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-溴丁酸乙酯 、 6-mercaptopurine 在 氢氧化钾 、 sodium iodide 作用下， 以 甲醇 、 丙酮 为溶剂， 反应 12.0h， 以71.2%的产率得到4-(1H-purin-6-ylthio)butanoic acid ethyl ester
  参考文献：
  名称：

  [EN] DRUG CONJUGATES OF LONG CHAIN FATTY ACID OR ESTER MOIETIES AS PROTEIN BINDING PRODRUGS
  [FR] COMPOSÉS

  摘要：

  公开号：

  WO2006030217A3

文献信息

• Benzopiperidine derivatives
  申请人：Eisai Co., Ltd.

  公开号：US20040092737A1

  公开（公告）日：2004-05-13

  Benzopiperidine derivatives represented by formula (I), salts thereof or hydrates thereof, processes for producing the same and drugs comprising the same: 1 wherein the variables are as described in the specification. These compounds are useful as drugs efficacious in the prevention and treatment of these various inflammatory diseases and immunologic diseases, such as rheumatoid arthritis, atopic dermatitis, psoriasis, asthma, and rejection reaction accompanying organ transplantation.

  式（I）所表示的苯并哌啶衍生物及其盐或水合物，制备该化合物的方法和包含该化合物的药物：1其中，变量如规范所述。这些化合物在预防和治疗各种炎症性疾病和免疫性疾病方面具有药效，例如类风湿性关节炎、特应性皮炎、银屑病、哮喘和器官移植伴随的排斥反应。
• Protein Binding Compounds
  申请人：Klaveness Jo

  公开号：US20070259889A1

  公开（公告）日：2007-11-08

  The present invention provides a prodrug compound comprising a therapeutically effective moiety coupled via a metabolically cleavable bond to a blood protein binding moiety.

  本发明提供了一种前药化合物，其包括通过代谢可被切断的键与血液蛋白结合基团耦合的治疗有效基团。
• Compounds
  申请人：Klaveness Jo

  公开号：US20080103110A1

  公开（公告）日：2008-05-01

  The invention provides a water-soluble prodrug compound comprising a therapeutically effective moiety coupled via a metabolically cleavable bond to a protein binding moiety, wherein said therapeutically effective moiety has an anticancer, antiinflammatory, antiinfective or antipain effect, said protein binding moiety binds non-covalently to blood proteins, and the protein binding of said compound is at least 100% higher than that of the therapeutically effective moiety itself, with the exclusion of (i) the monoester of gemcitabine with azelaic acid, (ii) the monoester of dideoxycytidine with 1,12-dodecanedicarboxylic acid, (iii) 2-amino-1,9-dihydro-9(2′-(1-(10-acetyl-decanoyloxy)ethoxymethyl))-guanine, (iv) 5′-cytarabine monoester with 1,4-phenylene diacetic acid, (v) the monoester of metronidazole with 1,4-butanedicarboxylic acid, and (vi) the monoester of metronidazole with 1,6-phenylene diacetic acid; and pre-prodrugs metabolizable thereto.

  本发明提供了一种水溶性前药化合物，其包括通过代谢可裂解键与蛋白结合基团耦合的治疗有效基团，其中所述治疗有效基团具有抗癌、抗炎、抗感染或抗疼痛作用，所述蛋白结合基团与血液蛋白非共价结合，且所述化合物的蛋白结合至少比治疗有效基团本身高100％，不包括（i）阿齐拉酸与吉西他滨的单酯，（ii）1,12-十二烷二羧酸与二脱氧胞苷的单酯，（iii）2-氨基-1,9-二氢-9（2′-（1-（10-乙酰基癸酰氧）乙氧甲基）-鸟嘌呤，（iv）1,4-苯二乙酸单酯的5′-胞嘧啶，（v）1,4-丁二酸单酯的甲硝唑，以及（vi）1,6-苯二乙酸单酯的甲硝唑；以及可代谢为前药的前前药。
• BENZOPIPERIDINE DERIVATIVES
  申请人：Eisai Co., Ltd.

  公开号：EP0934941A1

  公开（公告）日：1999-08-11

  This invention provides a benzopiperidine derivative represented by the following general formula (I), its salt or hydrates thereof:    wherein R1 to R3 may be the same or different and each represents hydrogen, optionally substituted lower alkyl, optionally substituted lower cycloalkyl or the like, provided that the case where R1 to R3 each represents methyl in the case of lower alkyl is excluded; R represents hydrogen, lower alkyl or the like; E represents N, C or the like; Z represents O, S, SO, SO2 or the like; and the ring G represents an optionally substituted heteroaryl ring having one or more nitrogen atoms. Those are effectively used for a drug for preventing or remedying inflammatory immunologic diseases and autoimmune diseases, or a drug for preventing or remedying rheumatism, collagen disease, asthma, nephritis, ischemic reflow disorders, psoriasis, atopic dermatitis or rejection reaction accompanying organ transplantation.

  本发明提供了由以下通式(I)代表的苯并哌啶衍生物、其盐或水合物： 其中 R1 至 R3 可以相同或不同，各自代表氢、任选取代的低级烷基、任选取代的低级环烷基或类似物，但不包括 R1 至 R3 在低级烷基中各自代表甲基的情况；R 代表氢、低级烷基或类似物；E 代表 N、C 或类似物；Z 代表 O、S、SO、SO2 或类似物；环 G 代表具有一个或多个氮原子的任选取代的杂芳基环。这些药物可有效用于预防或治疗炎症性免疫疾病和自身免疫疾病，或用于预防或治疗风湿病、胶原病、哮喘、肾炎、缺血性回流障碍、牛皮癣、特应性皮炎或器官移植时的排斥反应。
• [EN] PROTEIN BINDING COMPOUNDS<br/>[FR] COMPOSES DE FIXATION DES PROTEINES
  申请人：DRUG DISCOVERY LAB AS

  公开号：WO2005025552A3

  公开（公告）日：2005-10-13