benzenesulfonic acid 3-hydroxy-5-methylphenyl ester | 176382-26-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: benzenesulfonic acid 3-hydroxy-5-methylphenyl ester
• 英文别名: (3-hydroxy-5-methylphenyl) benzenesulfonate
• CAS: 176382-26-6
• 化学式: C₁₃H₁₂O₄S
• 分子量: 264.302
• InChiKey: OZBVDDAMTVGSEO-UHFFFAOYSA-N

物化性质

• 沸点：
  460.3±45.0 °C(Predicted)
• 密度：
  1.336±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  72
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  benzenesulfonic acid 3-hydroxy-5-methylphenyl ester 在 盐酸 、 sodium hydride 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 生成
  参考文献：
  名称：

  新型非酰胺类凝血酶抑制剂的结构活性和晶体学分析。

  摘要：

  描述了一系列新型的非酰胺基凝血酶抑制剂的结构活性关系。对该系列的P2和芳基结合区的探索已确定实现纳摩尔效价的最佳基团。这些最佳基团的结合模式已经通过X射线结构分析得以证实。

  DOI：

  10.1016/s0960-894x(99)00617-4
• 作为产物：
  描述：

  Benzenesulfonic acid 3-benzyloxy-5-methylphenyl ester 在 钯 作用下， 以 乙醇 为溶剂， 反应 16.0h， 以to give the title compound as a colorless syrup (390 mg, 98%)的产率得到benzenesulfonic acid 3-hydroxy-5-methylphenyl ester
  参考文献：
  名称：

  Guanidino protease inhibitors

  摘要：

  本发明描述了以下式子的化合物：##STR1## 其中R.sup.1 --R.sup.4，R.sup.7 --R.sup.8，R.sup.a，R.sup.b，R.sup.c，Y，Z，n和m在说明书中有所说明，以及其水合物，溶剂合物或药学上可接受的盐，它们能够抑制多种蛋白酶酶。还描述了制备式I的化合物的方法。

  公开号：

  US05792769A1

文献信息

• Amidino derivatives and their use as thrombin inhibitors
  申请人：Astra Aktiebolag

  公开号：US06221898B1

  公开（公告）日：2001-04-24

  There is provided compounds of formula I, wherein R1, R2, R3, Y, n and B have meanings given in the description which are useful as competitive inhibitors of trypsin-like proteases, such as thrombin, and in particular in the treatment of conditions where inhibition of thrombin is required (e.g. thrombosis) or as anticoagulants.

  提供了具有公式I的化合物，其中R1、R2、R3、Y、n和B的含义如描述中所示，这些化合物可作为胰蛋白酶样蛋白酶的竞争性抑制剂，例如凝血酶，特别适用于需要抑制凝血酶的情况（例如血栓形成）或作为抗凝剂的治疗。
• 4-aminopyridazines, method of preparing them and drugs containing these
  申请人：Boehringer Manneim GmbH

  公开号：US05795892A1

  公开（公告）日：1998-08-18

  The invention concerns new 4-aminopyridazines of the general formula I ##STR1## in which R.sup.1 denotes an R.sup.2 --SO.sub.2 --O-- or R.sup.2 --SO.sub.2 --NR.sup.3 -- group in which R.sup.2 denotes a cycloalkyl residue, an unsubstituted or substituted aryl or heteroaryl residue, R.sup.3 denotes a hydrogen atom, an alkyl or alkyloxyalkyl group which can be unsubstituted or substituted once or several times by hydroxy groups wherein the hydroxy groups can be substituted by alkyl, hydroxyalkyl, alkyloxyalkyl, hydroxyalkyloxyalkyl or alkylcarbonyl groups and wherein in each case two vicinal hydroxy groups can be linked together by alkylidene groups, as well as hydrates, solvates and physiologically tolerated salts thereof. The invention also concerns the optically active forms, racemates and mixtures of diastereomers of these compounds, processes for their production and pharmaceutical agents containing these compounds having a thrombin-inhibiting action.

  本发明涉及通式I的新4-氨基吡嗪化合物，其中R1表示R2-SO2-O-或R2-SO2-NR3-基团，其中R2表示环烷基残基、未取代或取代的芳基或杂芳基残基，R3表示氢原子、烷基或烷氧基烷基，可以被羟基取代一次或多次，其中羟基可以被烷基、羟基烷基、烷氧基烷基、羟基烷氧基烷基或烷基羧酰基取代，其中每个相邻的羟基可以被烷基亚甲基连接在一起，以及它们的水合物、溶剂化物和生理上可耐受的盐。本发明还涉及这些化合物的光学活性形式、外消旋体和二对映异构体混合物，以及它们的制备方法和含有这些化合物的具有抑制凝血酶作用的制药剂。
• Statistical Molecular Design, Parallel Synthesis, and Biological Evaluation of a Library of Thrombin Inhibitors
  作者：Anna Linusson、Johan Gottfries、Thomas Olsson、Eivor Örnskov、Staffan Folestad、Bo Nordén、Svante Wold

  DOI：10.1021/jm010833f

  日期：2001.10.1

  A library of thrombin inhibitors has been designed using statistical molecular design. An aromatic scaffold was used, with three varied positions corresponding to three pockets at the active site of thrombin (the S-, P-, and D-pockets). The selection was performed in the building block space, and previously acquired data were included in the design procedure. The design resulted in six, four, and six building blocks for the first (S), second (P), and third (D) pockets, respectively. A second round of selection applied to the combined selected building blocks resulted in a subset of 18 compounds. The selected library was synthesized in parallel and biologically evaluated. The compounds were analyzed with respect to their inhibition (pIC(50)) of thrombin; membrane permeability, estimated by migration behavior in micellar media (CE log k') and pK(a); and specificity with respect to inhibition (K-i) of trypsin. Multivariate QSAR studies of the responses yielded valuable results and information that could only be found using statistical molecular design in combination with multivariate analysis.
• GUANIDINO PROTEASE INHIBITORS
  申请人：3-DIMENSIONAL PHARMACEUTICALS, INC.

  公开号：EP0859607B1

  公开（公告）日：2002-12-18
• EP0859607A4
  申请人：——

  公开号：EP0859607A4

  公开（公告）日：1999-05-06