(1S,3R,4S)-4-{[(5-chloroindol-2-yl)carbonyl]amino}-3-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexanecarboxylic acid | 365995-20-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: (1S,3R,4S)-4-{[(5-chloroindol-2-yl)carbonyl]amino}-3-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexanecarboxylic acid
• 英文别名: (1S,3R,4S)-4-{[(5-Chloroindol-2-yl)carbonyl]amino}-3-([(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexanecarboxylic acid；(1S,2R,4S)-4-carboxy-N1-[(5-chloroindol-2-yl)carbonyl]-N2-[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]-1,2-cyclohexanediamine；(1S,3R,4S)-4-(5-chloro-1H-indole-2-carboxamido)-3-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexanecarboxylic acid；(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
• CAS: 365995-20-6
• 化学式: C₂₄H₂₆ClN₅O₄S
• 分子量: 516.021
• InChiKey: YCZPCJLVOPOEAY-ULFGMLNVSA-N

物化性质

• 熔点：
  234-236 °C
• 密度：
  1.51±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  156
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (1S,3R,4S)-4-{[(5-chloroindol-2-yl)carbonyl]amino}-3-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexanecarboxylic acid 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 盐酸 作用下， 以 氯仿 、 乙醇 为溶剂， 反应 74.0h， 生成 N-{(1R*,2S*,5S*)-2-{[(5-chloroindol-2-yl)carbonyl]amino}-5-[(dimethylamino)carbonyl]cyclohexyl}-5-methyl-4,5,6,7-tetrahydrothiazolo [5,4-c]pyridine-2-carboxamide hydrochloride
  参考文献：
  名称：

  DIAMINE DERIVATIVES

  摘要：

  公开号：

  EP1405852B9
• 作为产物：
  描述：

  ethyl (1S,3R,4S)-4-{[(5-chloroindol-2-yl)carbonyl]amino}-3-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexanecarboxylate 在 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 反应 12.0h， 生成 (1S,3R,4S)-4-{[(5-chloroindol-2-yl)carbonyl]amino}-3-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexanecarboxylic acid
  参考文献：
  名称：

  DIAMINE DERIVATIVES

  摘要：

  公开号：

  EP1405852B9

文献信息

• Diamine derivatives
  申请人：Ohta Toshiharu

  公开号：US20050020645A1

  公开（公告）日：2005-01-27

  A compound represented by the general formula (1): Q 1 -Q 2 -T 0 -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 is a group in which 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 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.

  通用式（1）表示的化合物： Q1-Q2-T0-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-成员环烃基，可以被取代，或类似物；Q2是单键或类似物；Q3是一个基团，其中Q5是具有1至8个碳原子的烷基基团，或类似物；T0和T1是羰基团或类似物；其盐、溶剂合物或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、弥散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，或抽血时的血液凝结。
• Diamine Derivatives
  申请人：Ohta Toshiharu

  公开号：US20110312990A1

  公开（公告）日：2011-12-22

  A compound represented by the general formula (1): -Q 1 -Q 2 -T 0 -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 is a group in which 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 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.

  化合物的一般式表示为(1)：-Q1-Q2-T0-N(R1)-Q3-N(R2)-T1-Q4(1)，其中R1和R2为氢原子或类似物；Q1为饱和或不饱和的5-或6-成员环烃基，可以是取代基或类似物；Q2为单键或类似物；Q3为其中Q5为1至8个碳原子的烷基或类似物的基团；T0和T1为羰基或类似物。该化合物及其盐、溶剂化物或N-氧化物可用于预防和/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、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。
• 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。
• PROCESS FOR PRODUCING 5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-c]PYRIDINE-2-CARBOXYLIC ACID
  申请人：NAGASAWA Hiroshi

  公开号：US20090192313A1

  公开（公告）日：2009-07-30

  5-Methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxylic acid of formula (5) or a salt thereof, [F14] is prepared by reacting a compound of formula (6) or a salt thereof, with a trihalogenoacetyl halide in the presence of a base, followed by hydrolysis.

  化合物5-Methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxylic acid或其盐[F14]的制备方法为，在碱存在下，将化合物式为(6)或其盐与三卤代乙酰卤反应，然后进行水解。