4-(((6S,9S)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)octahydro-1H-pyrazino[2,1-c][1,2,4]triazin-6-yl)methyl)phenyl dihydrogen phosphate | 1198780-38-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磷酸及其衍生物
• 英文名称: 4-(((6S,9S)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)octahydro-1H-pyrazino[2,1-c][1,2,4]triazin-6-yl)methyl)phenyl dihydrogen phosphate
• 英文别名: [4-[[(6S,9S)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
• CAS: 1198780-38-9
• 化学式: C₃₃H₃₅N₆O₇P
• 分子量: 658.651
• InChiKey: VHOZWHQPEJGPCC-ISZZHBKVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  47
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  156
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  (6S,9S)-N-benzyl-6-(4-hydroxybenzyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)octahydro-1H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide 在 三乙胺 、 三氯氧磷 、 sodium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 66.75h， 生成 4-(((6S,9S)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)octahydro-1H-pyrazino[2,1-c][1,2,4]triazin-6-yl)methyl)phenyl dihydrogen phosphate
  参考文献：
  名称：

  METHOD OF PRODUCING PYRAZINO[2,1-C][1,2,4]TRIAZINE COMPOUND

  摘要：

  生产4-(((6S,9S)-1-(苄基氨基甲酰基)-2,9-二甲基-4,7-二氧基-8-(喹啉-8-基甲基)辛烷-1H-吡嗪并[2,1-c][1,2,4]三唑-6-基)苯二氢磷酸的方法，包括将含有(6S,9S)-N-苄基-6-(4-羟基苄基)-2,9-二甲基-4,7-二氧基-8-(喹啉-8-基甲基)辛烷-1H-吡嗪并[2,1-c][1,2,4]三嗪-1-羧酰胺、三乙胺和溶剂的反应混合物1加入含有磷酸化试剂和溶剂的反应混合物2的步骤。

  公开号：

  US20160215007A1

文献信息

• [EN] ALPHA HELIX MIMETICS AND METHODS RELATING THERETO<br/>[FR] STRUCTURES MIMÉTIQUE D'HÉLICE ALPHA ET PROCÉDÉS ASSOCIÉS
  申请人：PRISM BIOLAB CORP

  公开号：WO2009148192A1

  公开（公告）日：2009-12-10

  Alpha-helix mimetic structures and compounds represented by the formula (I) wherein the general formula and the definition of each symbol are as defined in the specification, a compound relating thereto, and methods relating thereto, are disclosed. Applications of these compounds in the treatment of medical conditions, e.g., cancer diseases, fibrotic diseases, and pharmaceutical compositions comprising the mimetics are further disclosed.

  α-螺旋拟态结构和由式(I)表示的化合物，其中一般式和每个符号的定义如规范中所定义，涉及的化合物以及涉及的方法被披露。进一步披露了这些化合物在治疗医疗状况（例如癌症疾病、纤维化疾病）中的应用，以及包含这些拟态体的药物组合物。
• (6S,9aS)-N-Benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(methyl)-2-(prop-2-en-1-yl)-octahydro-1H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide compound
  申请人：Eisai R&D Management Co., Ltd.

  公开号：US20150175615A1

  公开（公告）日：2015-06-25

  A compound represented by formula (1) or pharmaceutically acceptable salt thereof: wherein R 1 is a C 1-6 alkyl group; R 2 and R 3 are the same or different from each other and each is a hydrogen atom or a C 1-6 alkyl group; X 2 , X 3 and X 4 are the same or different from each other and each is a hydrogen atom or a halogen atom; and X 5 is a hydrogen atom or —P(═O)(OH) 2 has a Wnt Pathway modulating activity.

  由以下化学式（1）表示的化合物或其药用可接受的盐：其中R1是C1-6烷基基团；R2和R3彼此相同或不同，每个都是氢原子或C1-6烷基基团；X2、X3和X4彼此相同或不同，每个都是氢原子或卤原子；X5是氢原子或—P(═O)(OH)2具有Wnt通路调节活性。
• ALPHA HELIX MIMETICS AND METHODS RELATING THERETO
  申请人：Odagami Takenao

  公开号：US20110092459A1

  公开（公告）日：2011-04-21

  Alpha-helix mimetic structures and compounds represented by the formula (I) wherein the general formula and the definition of each symbol are as defined in the specification, a compound relating thereto, and methods relating thereto, are disclosed. Applications of these compounds in the treatment of medical conditions, e.g., cancer diseases, fibrotic diseases, and pharmaceutical compositions comprising the mimetics are further disclosed.

  本文公开了代表式（I）所表示的α-螺旋类似物结构和化合物，其中一般公式和每个符号的定义如规范中所定义，涉及该化合物的方法以及与之相关的应用，包括用于治疗医学状况的化合物，例如癌症疾病、纤维病等，以及包括这些类似物的制药组合物。
• Alpha helix mimetics and methods relating thereto
  申请人：Odagami Takenao

  公开号：US08455488B2

  公开（公告）日：2013-06-04

  Alpha-helix mimetic structures and compounds represented by the formula (I) wherein the general formula and the definition of each symbol are as defined in the specification, a compound relating thereto, and methods relating thereto, are disclosed. Applications of these compounds in the treatment of medical conditions, e.g., cancer diseases, fibrotic diseases, and pharmaceutical compositions comprising the mimetics are further disclosed.

  本发明公开了代表式(I)所表示的α-螺旋类似物结构和化合物，其中一般式和每个符号的定义如规范所定义，还公开了与之相关的化合物和方法。本发明还公开了这些化合物在治疗医疗状况（例如癌症疾病、纤维化疾病）中的应用以及包含类似物的制药组合物。
• PREVENTION OR TREATMENT AGENT FOR HEPATIC FIBROSIS
  申请人：Prism Pharma Co., Ltd.

  公开号：EP2932977A1

  公开（公告）日：2015-10-21

  CBP/β-catenin inhibitor shows a superior defibrosing effect for Cre/loxP/HCV-MxCre transgenic mouse which is an animal experiment model of hepatic fibrosis, and useful as a prophylactic or therapeutic drug for hepatic fibrosis.

  CBP/β-catenin 抑制剂对 Cre/loxP/HCV-MxCre 转基因小鼠（一种肝纤维化动物实验模型）具有卓越的去纤维化效果，可作为肝纤维化的预防或治疗药物。