tert-butyl 4-(2-(5-(2-(tert-butoxycarbonylamino)acetamido)pyridin-3-yl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)piperazine-1-carboxylate | 1448313-26-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl 4-(2-(5-(2-(tert-butoxycarbonylamino)acetamido)pyridin-3-yl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)piperazine-1-carboxylate
• 英文别名: tert-butyl 4-[2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyridin-3-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
• CAS: 1448313-26-5
• 化学式: C₂₆H₃₄N₈O₆S
• 分子量: 586.672
• InChiKey: KOCDUCDRSHDYTP-UHFFFAOYSA-N

物化性质

• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  41
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  183
• 氢给体数：
  2
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(2-(5-(2-(tert-butoxycarbonylamino)acetamido)pyridin-3-yl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)piperazine-1-carboxylate 生成 2-amino-N-(5-(5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyridin-3-yl)acetamide
  参考文献：
  名称：

  7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-ones for the treatment of thrombotic disorders

  摘要：

  本发明涉及化合物和组合物P的公式，用于抑制和/或减少血小板沉积、粘附和/或聚集。变量A、B、R2、R3、R4、Ra、Ra'、Rb、Rb'、Rc、Rd、Rd'、Re和Re'的定义在披露中提供。本发明还涉及用于治疗或预防血栓性疾病的方法，包括中风、心肌梗死、不稳定性心绞痛、周围血管疾病、血管成形术或支架置入后的突然闭合和血管手术导致的血栓形成。

  公开号：

  US09303044B2
• 作为产物：
  描述：

  2-(5-bromonicotinoyl)hydrazinecarbothioamide 在 tris-(dibenzylideneacetone)dipalladium(0) 、 caesium carbonate 、 N,N-二异丙基乙胺 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 三氯氧磷 作用下， 以 1,4-二氧六环 、 乙腈 为溶剂， 反应 8.7h， 生成 tert-butyl 4-(2-(5-(2-(tert-butoxycarbonylamino)acetamido)pyridin-3-yl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  A novel class of ion displacement ligands as antagonists of the αIIbβ3 receptor that limit conformational reorganization of the receptor

  摘要：

  A collection of alpha IIb beta 3 integrin receptor antagonists possessing a unique MIDAS metal ion displacement mechanism of action is presented. Insight into these agents' structure- activity relationships, binding modality, and pharmacokinetic and pharmacodynamic profiles highlight the potential of these small molecule ion displacement ligands as attractive candidates for clinical development. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.12.122

文献信息

• ORGANIC COMPOUNDS
  申请人：The Rockefeller University

  公开号：US20150050325A1

  公开（公告）日：2015-02-19

  The present invention relates to compounds and compositions useful for inhibiting and/or reducing platelet deposition, adhesion and/or aggregation. The present invention further relates to a drug-eluting stent comprising said compounds and methods for the treatment or prophylaxis of thrombotic disorders, including stroke, myocardial infarction, unstable angina, peripheral vascular disease, abrupt closure following angioplasty or stent placement and thrombosis as a result of vascular surgery.

  本发明涉及用于抑制和/或减少血小板沉积、粘附和/或聚集的化合物和组合物。本发明还涉及包含所述化合物的药物洗脱支架以及用于治疗或预防血栓性疾病的方法，包括中风、心肌梗塞、不稳定性心绞痛、周围血管疾病、血管成形术或支架置入后的突然闭塞和血管手术所致的血栓形成。
• [EN] ORGANIC COMPOUNDS<br/>[FR] COMPOSÉS ORGANIQUES
  申请人：UNIV ROCKEFELLER

  公开号：WO2013109632A3

  公开（公告）日：2015-06-18
• US9303044B2
  申请人：——

  公开号：US9303044B2

  公开（公告）日：2016-04-05
• 7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-ones for the treatment of thrombotic disorders
  申请人：The Rockefeller University

  公开号：US09303044B2

  公开（公告）日：2016-04-05

  The present invention relates to compounds and compositions of Formula P useful for inhibiting and/or reducing platelet deposition, adhesion and/or aggregation. The definitions of variables A, B, R2, R3, R4, Ra, Ra′, Rb, Rb′, Rc, Rd, Rd′, Re, and Re′ are provided in the disclosure. The present invention further relates to methods for the treatment or prophylaxis of thrombotic disorders, including stroke, myocardial infarction, unstable angina, peripheral vascular disease, abrupt closure following angioplasty or stent placement and thrombosis as a result of vascular surgery.

  本发明涉及化合物和式P的组合物，用于抑制和/或减少血小板沉积、粘附和/或聚集。变量A、B、R2、R3、R4、Ra、Ra'、Rb、Rb'、Rc、Rd、Rd'、Re和Re'的定义在公开说明书中提供。本发明还涉及用于治疗或预防血栓性疾病的方法，包括中风、心肌梗死、不稳定性心绞痛、外周血管疾病、血管成形术或支架置入后的突然闭塞以及血栓形成与血管手术有关。
• A novel class of ion displacement ligands as antagonists of the αIIbβ3 receptor that limit conformational reorganization of the receptor
  作者：Jian-kang Jiang、Joshua G. McCoy、Min Shen、Christopher A. LeClair、Wenwei Huang、Ana Negri、Jihong Li、Robert Blue、Amanda Weil Harrington、Sarasija Naini、George David、Won-Seok Choi、Elisabetta Volpi、Joseph Fernandez、Mariana Babayeva、Mark A. Nedelman、Marta Filizola、Barry S. Coller、Craig J. Thomas

  DOI：10.1016/j.bmcl.2013.12.122

  日期：2014.2

  A collection of alpha IIb beta 3 integrin receptor antagonists possessing a unique MIDAS metal ion displacement mechanism of action is presented. Insight into these agents' structure- activity relationships, binding modality, and pharmacokinetic and pharmacodynamic profiles highlight the potential of these small molecule ion displacement ligands as attractive candidates for clinical development. Published by Elsevier Ltd.