2,2,-二氯-n-(5-氯吡啶-2-基)乙酰胺 | 42277-40-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 2,2,-二氯-n-(5-氯吡啶-2-基)乙酰胺
• 英文名称: 2,2-dichloro-N-(5-chloropyridin-2-yl)acetamide
• CAS: 42277-40-7
• 化学式: C₇H₅Cl₃N₂O
• 分子量: 239.489
• InChiKey: BGKLKWQCVBFRIU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  42
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,2,-二氯-n-(5-氯吡啶-2-基)乙酰胺 、 (3R,4S)-4-amino-1-formylpiperidine-3-carbamic acid tert-butyl ester 在 sulfur 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 生成 (3R,4S)-4-({2-[(5-chloropyridin-2-yl)amino]-2-oxoethanethioyl}amino)-1-formylpiperidine-3-carbamic acid tert-butyl ester
  参考文献：
  名称：

  TRIAMINE DERIVATIVE

  摘要：

  公开号：

  EP1864982B1
• 作为产物：
  描述：

  2-氨基-5-氯吡啶 、 二氯乙酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以50.4%的产率得到2,2,-二氯-n-(5-氯吡啶-2-基)乙酰胺
  参考文献：
  名称：

  Unexpected Discovery of Dichloroacetate Derived Adenosine Triphosphate Competitors Targeting Pyruvate Dehydrogenase Kinase To Inhibit Cancer Proliferation

  摘要：

  Pyruvate dehydrogenase kinases (PDKs) have recently emerged as an attractive target for cancer therapy. Herein, we prepared a series of compounds derived from dichloroacetate (DCA) which inhibited cancer cells proliferation. For the first time, we have successfully developed DCA derived inhibitors that preferentially bind to the adenosine triphosphate (ATP) pocket of PDK isoform 1 (PDK1).

  DOI：

  10.1021/acs.jmedchem.5b01828

文献信息

• DRUG COMPOSITIONS AND METHODS FOR PREVENTING AND TREATING THROMBOSIS OR EMBOLISM
  申请人：OHTA Toshiharu

  公开号：US20090281074A1

  公开（公告）日：2009-11-12

  Drug compositions containing a substituted diamine compound represented by formula (1): Q 1 -Q 2 -r-N(R 1 )-Q 3 -N(R 2 )  (1) wherein Q 3 represents the following group wherein Q 5 represents an alkylene group having 4 carbon atoms, R 3 represents a hydrogen atom, and R 4 represents a 3-6 membered heterocyclic group which may be substituted; are useful for preventing and/or treating cerebral infarction, cerebral embolism, myocardial infarction, angina pectoris, pulmonary infarction, pulmonary embolism, Buerger's disease, deep venous thrombosis, disseminated intravascular coagulation syndrome, thrombus formation after artificial valve or joint replacement, thrombus formation and reocclusion after angioplasty, systemic inflammatory response syndrome (SIRS), multiple organ dysfunction syndrome (MODS), thrombus formation during extracorporeal circulation, or blood clotting upon blood drawing.

  含有以下式子（1）所代表的取代二胺化合物的药物组合物： Q1-Q2-r-N（R1）-Q3-N（R2）  （1） 其中，Q3代表以下基团： 其中，Q5代表具有4个碳原子的烷基基团，R3代表氢原子，R4代表可取代的3-6环杂环基团； 该药物组合物对于预防和/或治疗脑梗死、脑栓塞、心肌梗死、心绞痛、肺梗死、肺栓塞、布尔格病、深静脉血栓形成、弥散性血管内凝血综合征、人工瓣膜或关节置换后的血栓形成、血管成形术后的血栓形成和再闭塞、全身性炎症反应综合征（SIRS）、多器官功能障碍综合征（MODS）、体外循环期间的血栓形成或采血时的血凝。
• METHOD FOR TREATING THROMBOSIS OR EMBOLISM AND RELATED DISEASES
  申请人：Ohta Toshiharu

  公开号：US20100099660A1

  公开（公告）日：2010-04-22

  A method for treating cerebral infarction, cerebral embolism, myocardial infarction, angina pectoris, pulmonary infarction, pulmonary embolism, Buerger's disease, deep venous thrombosis, disseminated intravascular coagulation syndrome, thrombus formation after artificial valve or joint replacement, thrombus formation and reocclusion after angioplasty, multiple organ dysfunction syndrome (MODS), thrombus formation during extracorporeal circulation, or blood clotting upon blood drawing is provided. The method includes administration of an effective amount of a compound represented by formula (1):

  提供了一种治疗脑梗塞、脑栓塞、心肌梗死、心绞痛、肺梗塞、肺栓塞、布尔格病、深静脉血栓形成、弥散性血管内凝血综合征、人工瓣膜或关节置换后的血栓形成、血管成形术后的血栓形成和再闭塞、多器官功能障碍综合征（MODS）、体外循环期间的血栓形成或采血时的血液凝固的方法。该方法包括给予化合物（1）式所代表的有效量。
• Diamine derivatives
  申请人：Ohta Toshiharu

  公开号：US20060252837A1

  公开（公告）日：2006-11-09

  A compound represented by formula (1): Q 1 -Q 2 -T o -N(R 1 )-Q 3 -N(R 2 )-T 1 -Q 4 ( 1 ) [wherein R 1 and R 2 are hydrogen atoms or the like; Q 1 is a saturated or unsaturated, 5- or 6-membered cyclic hydrocarbon group which may be substituted, or the like; Q 2 is a single bond or the like; Q 3 represents the following group: (wherein Q 5 is an alkylene group having 1 to 8 carbon atoms, or the like); and T 0 and T 1 are carbonyl groups or the like], a salt thereof, a solvate thereof, or an N-oxide thereof. The compound is useful as an agent for preventing and/or treating cerebral infarction, cerebral embolism, myocardial infarction, angina pectoris, pulmonary infarction, pulmonary embolism, Buerger's disease, deep venous thrombosis, disseminated intravascular coagulation syndrome, thrombus formation after artificial valve or joint replacement, thrombus formation and reocclusion after angioplasty, systemic inflammatory response syndrome (SIRS), multiple organ dysfunction syndrome (MODS), thrombus formation during extracorporeal circulation, or blood clotting upon blood drawing.

  化合物的化学式为(1): Q1-Q2-To-N(R1)-Q3-N(R2)-T1-Q4(1) [其中，R1和R2是氢原子或类似物; Q1是饱和或不饱和的、5-或6-成员的环烃基，可以被取代，或类似物; Q2是单键或类似物; Q3表示以下基团: (其中，Q5是具有1至8个碳原子的烷基或类似物); T0和T1是羰基基团或类似物]，其盐、溶剂化物或N-氧化物。该化合物可用作预防和/或治疗脑梗死、脑栓塞、心肌梗死、心绞痛、肺梗死、肺栓塞、布氏病、深静脉血栓形成、弥散性血管内凝血综合征、人工瓣膜或关节置换后的血栓形成、血管成形术后的血栓形成和再闭塞、全身性炎症反应综合征(SIRS)、多器官功能障碍综合征(MODS)、体外循环期间的血栓形成或采血时的血液凝结。
• Novel ethylenediamine derivatives
  申请人：Nakamoto Yumi

  公开号：US20070129371A1

  公开（公告）日：2007-06-07

  A compound represented by the following formula (1): Q 1 —Q 2 —T o —N(R 1 )—Q 3 —N(R 2 )—T 1 —Q 4 ( 1 ) [wherein, R 1 and R 2 are hydrogen atoms or the like; Q 1 is a saturated or unsaturated, 5- or 6-membered cyclic hydrocarbon group which may have a substituent, or the like; Q 2 is a single bond or the like; Q 3 represents the following group: —C(R 3a )(R 4a )—C(R 3b )(R 4b )}m 1 —C(R 3c )(R 4c )}m 2 —C(R 3d )(R 4d )}m 3 —C(R 3e )(R 4e )}m 4 —C (R 3f )(R 4f )— (in which, R 3a to R 4e represent hydrogen or the like); T 0 represents a carbonyl group or the like; and T 1 represents —COCONR— or the like]; or salt thereof, solvate thereof, or N-oxide thereof. The compound is useful as a preventive and/or therapeutic agent for cerebral infarction, cerebral embolism, myocardial infarction, angina pectoris, pulmonary infarction, pulmonary embolism, Buerger's disease, deep venous thrombosis, disseminated intravascular coagulation syndrome, thrombus formation after valve or joint replacement, thrombus formation and reocclusion after angioplasty, systemic inflammatory response syndrome (SIRS), multiple organ dysfunction syndrome (MODS), thrombus formation during extracorporeal circulation, or blood clotting upon blood drawing.

  以下化合物公式（1）表示的化合物：Q1-Q2-To-N（R1）-Q3-N（R2）-T1-Q4（1）[其中，R1和R2是氢原子或类似物；Q1是饱和或不饱和的5或6元环烃基，可以具有取代基或类似物；Q2是单键或类似物；Q3表示以下基团：-C（R3a）（R4a）-C（R3b）（R4b）}m1-C（R3c）（R4c）}m2-C（R3d）（R4d）}m3-C（R3e）（R4e）}m4-C（R3f）（R4f）-（其中，R3a到R4e代表氢或类似物）；T0表示羰基基团或类似物；T1表示-COCONR-或类似物]；或其盐，溶剂化合物或N-氧化物。该化合物可用作预防和/或治疗脑梗死、脑栓塞、心肌梗死、心绞痛、肺梗死、肺栓塞、布尔格病、深静脉血栓形成、弥漫性血管内凝血综合征、瓣膜或关节置换后的血栓形成、血管成形术后的血栓形成和再闭塞、全身性炎症反应综合征（SIRS）、多器官功能障碍综合征（MODS）、体外循环期间的血栓形成或采血时的血液凝固。
• DIAMINE DERIVATIVES
  申请人：DAIICHI PHARMACEUTICAL CO., LTD.

  公开号：EP1577301A1

  公开（公告）日：2005-09-21

  A compound represented by formula (1):         Q1-Q2-To-N(R1) -Q3-N(R2)-T1-Q4     (1) [wherein R1 and R2 are hydrogen atoms or the like; Q1 is a saturated or unsaturated, 5- or 6- membered cyclic hydrocarbon group which may be substituted, or the like; Q2 is a single bond or the like; Q3 represents the following group: (wherein Q5 is an alkylene group having 1 to 8 carbon atoms, or the like); and T0 and T1 are carbonyl groups or the like], a salt thereof, a solvate thereof, or an N-oxide thereof. The compound is useful as an agent for preventing and/or treating cerebral infarction, cerebral embolism, myocardial infarction, angina pectoris, pulmonary infarction, pulmonary embolism, Buerger's disease, deep venous thrombosis, disseminated intravascular coagulation syndrome, thrombus formation after artificial valve or joint replacement, thrombus formation and reocclusion after angioplasty, systemic inflammatory response syndrome (SIRS), multiple organ dysfunction syndrome (MODS), thrombus formation during extracorporeal circulation, or blood clotting upon blood drawing.

  式 (1) 所代表的化合物： Q1-Q2-To-N(R1) -Q3-N(R2)-T1-Q4 (1) [其中 R1 和 R2 是氢原子或类似物；Q1 是饱和或不饱和的 5 或 6 位环状烃基，可被取代或类似物；Q2 是单键或类似物；Q3 代表以下基团： (其中 Q5 是具有 1 至 8 个碳原子的亚烷基或类似基团）；T0 和 T1 是羰基或类似基团]、其盐、其溶液或其 N-氧化物。 该化合物可用于预防和/或治疗脑梗塞、脑栓塞、心肌梗塞、心绞痛、肺梗塞、肺栓塞、布格氏病、深静脉血栓形成、弥散性血管内凝血综合征、人工瓣膜或关节置换术后血栓形成、血管成形术后血栓形成和再闭塞、全身炎症反应综合征（SIRS）、多器官功能障碍综合征（MODS）、体外循环过程中血栓形成或抽血时血液凝固。