5-(3-Morpholin-4-YL-propyl)-2-(3-nitro-phenyl)-4-thioxo-4,5-dihydro-1-thia-3B,5-diaza-cyclopenta[A]pentalen-6-one

• 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: 5-(3-Morpholin-4-YL-propyl)-2-(3-nitro-phenyl)-4-thioxo-4,5-dihydro-1-thia-3B,5-diaza-cyclopenta[A]pentalen-6-one
• 英文别名: 10-(3-morpholin-4-ylpropyl)-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7-trien-9-one
• 化学式: C21H20N4O4S2
• 分子量: 456.5
• InChiKey: UXGUZFZBZPPZGL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  144
• 氢给体数：
  0
• 氢受体数：
  7

文献信息

• Rigidified Compounds for Modulating Heparanase Activity
  申请人：Gelder M. Van Joel

  公开号：US20080039456A1

  公开（公告）日：2008-02-14

  Disclosed are novel rigidified compounds having a rhodanine-like residue and at least one aryl or heteroaryl residue linked to the rhodanine-like residue, whereby a core structure of these compounds, as defined in the specification, is characterized as having one or zero free-to-rotate bonds. Also disclosed are pharmaceutical compositions containing these rigidified compounds and uses thereof for modulating the activity of heparanase and hence in the treatment of heparanase-associated diseases and disorders, and uses thereof for modulating the activity of heparin-binding proteins and hence in the treatment of heparin-binding proteins-associated diseases and disorders as well as in the treatment of medical conditions that are at least partially treatable by rhodanine or a rhodanine analog.

  揭示了一种新颖的刚性化合物，其具有类似罗丹啉的残基和至少一个连接到类似罗丹啉残基的芳基或杂芳基残基，其中这些化合物的核心结构，如规范中定义的那样，其特征是具有一个或零个可自由旋转的键。还披露了含有这些刚性化合物的药物组合物以及用于调节肝素酶活性的用途，从而治疗与肝素酶相关的疾病和紊乱，并用于调节肝素结合蛋白的活性以及治疗与肝素结合蛋白相关的疾病和紊乱，以及治疗至少部分可通过罗丹啉或罗丹啉类似物治疗的医疗状况的用途。
• CRYSTAL STRUCTURE OF OX40L AND OX40L COMPLEXED WITH OX40 RECEPTOR
  申请人：Genentech, Inc.

  公开号：EP2038303A2

  公开（公告）日：2009-03-25
• US7795255B2
  申请人：——

  公开号：US7795255B2

  公开（公告）日：2010-09-14
• [EN] CRYSTAL STRUCTURE OF OX40L AND OX40L COMPLEXED WITH OX40 RECEPTOR<br/>[FR] STRUCTURE CRISTALLINE DU RÉCEPTEUR OX40L ET OX40L COMPLEXÉ À OX40
  申请人：GENENTECH INC

  公开号：WO2007149880A2

  公开（公告）日：2007-12-27

  [EN] The present disclosure provides crystals of and structural coordinates of mOX40L, hOX40L, hOX40 receptor and complexes thereof. The crystals and crystal structures are useful, for example, in the design and synthesis of modulators of mOX40L, hOX40L, and/or hOX40 receptor.
  [FR] La présente invention concerne des cristaux et des éléments coordonnés des récepteurs mOX40L, hOX40L, hOX40, ainsi que des complexes de ces structures. Les cristaux et les structures cristallines se révèlent utiles, notamment, pour la conception et la synthèse de modulateurs des récepteurs mOX40L, hOX40L, et/ou hOX40.