[5-(acetylamino)-6-nitro-2,3-dihydro-1H-inden-2-yl]methyl acetate | 911300-36-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: [5-(acetylamino)-6-nitro-2,3-dihydro-1H-inden-2-yl]methyl acetate
• 英文别名: (5-acetamido-6-nitro-2,3-dihydro-1H-inden-2-yl)methyl acetate
• CAS: 911300-36-2
• 化学式: C₁₄H₁₆N₂O₅
• 分子量: 292.291
• InChiKey: LYQQMKAJUGTPFQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [5-(acetylamino)-6-nitro-2,3-dihydro-1H-inden-2-yl]methyl acetate 在 四(三苯基膦)钯 盐酸 、 亚硝酸特丁酯 、 N,N-二异丙基乙胺 、 9-硼双环[3.3.1]壬烷 作用下， 以 四氢呋喃 、 甲醇 、 乙二醇二甲醚 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 15.91h， 生成 3-[7-({[tert-butyl(dimethyl)silyl]oxy}methyl)-1-oxido-7,8-dihydro-6H-indeno[5,6-e][1,2,4]triazin-3-yl]-1-propanol
  参考文献：
  名称：

  WO2006/104406

  摘要：

  公开号：
• 作为产物：
  描述：

  (9ci)-2,3-二氢-5-硝基-1H-茚-2-羧酸 在 5%-palladium/activated carbon BH_3.DMS 、 氢气 、 硝酸 、 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 为溶剂， 20.0 ℃ 、413.7 kPa 条件下， 反应 45.08h， 生成 [5-(acetylamino)-6-nitro-2,3-dihydro-1H-inden-2-yl]methyl acetate
  参考文献：
  名称：

  WO2006/104406

  摘要：

  公开号：

文献信息

• Tricyclic 1,2,4-triazine oxides and compositions for therapeutic use in cancer treatments
  申请人：Auckland Uniservices Limited

  公开号：US07989451B2

  公开（公告）日：2011-08-02

  The invention relates to novel tricyclic 1,2,4-triazine-1-oxides and novel tricyclic 1,2,4-triazine-1,4-dioxides of formula I and to related analogues, to their preparation, and to their use as hypoxia-selective drugs and radiosensitizers for cancer therapy, both alone or in combination with radiation and/or other anticancer drugs.

  本发明涉及新型三环1,2,4-三嗪-1-氧化物和新型三环1,2,4-三嗪-1,4-二氧化物的公式I以及相关类似物，涉及它们的制备，以及它们作为缺氧选择性药物和放射增敏剂用于癌症治疗，无论是单独使用还是与放射治疗和/或其他抗癌药物联合使用。
• Tricyclic 1,2,4-Triazine Oxides and Compositions for Therapeutic Use in Cancer Treatments
  申请人：Hay Michael Patrick

  公开号：US20090186886A1

  公开（公告）日：2009-07-23

  The invention relates to novel tricyclic 1,2,4-triazine-1-oxides and novel tricyclic 1,2,4-triazine-1,4-dioxides of formula I and to related analogues, to their preparation, and to their use as hypoxia-selective drugs and radiosensitizers for cancer therapy, both alone or in combination with radiation and/or other anticancer drugs.

  本发明涉及新型三环1,2,4-三嗪-1-氧化物和新型三环1,2,4-三嗪-1,4-二氧化物的公式I以及相关类似物，它们的制备以及它们作为低氧选择性药物和放射增敏剂用于癌症治疗，可以单独使用或与放射线和/或其他抗癌药物联合使用。
• Thienylalanine derivatives as inhibitors of cell adhesion
  申请人：Aventis Pharma Deutschland GmbH

  公开号：EP1108721A1

  公开（公告）日：2001-06-20

  The present invention relates to compounds of the formula I, in which A, B, X, Y, R1, R2, R3 and n have the meanings indicated in the claims. The compounds of the formula I are valuable pharmacologically active compounds. They are vitronectin receptor antagonists and inhibitors of cell adhesion and are suitable for the therapy and prophylaxis of illnesses which are based on the interaction between vitronectin receptors and their ligands in cell-cell or cell-matrix interaction processes or which can be prevented, alleviated or cured by influencing such interactions. For example, they can be applied for inhibiting bone resorption by osteoclasts and thus for treating and preventing osteoporosis, or for inhibiting undesired angiogenesis or proliferation of cells of the vascular smooth musculature. The invention furthermore relates to processes for the preparation of compounds of the formula I, their use, in particular as active ingredients in pharmaceuticals, and pharmaceutical compositions comprising them.

  本发明涉及式 I 的化合物、 其中 A、B、X、Y、R1、R2、R3 和 n 的含义如权利要求所述。式 I 的化合物是具有药理活性的宝贵化合物。它们是玻璃连蛋白受体拮抗剂和细胞粘附抑制剂，适用于治疗和预防基于玻璃连蛋白受体及其配体在细胞-细胞或细胞-基质相互作用过程中的相互作用或可通过影响这种相互作用而预防、减轻或治愈的疾病。例如，它们可用于抑制破骨细胞对骨的吸收，从而治疗和预防骨质疏松症，或用于抑制不希望的血管生成或血管平滑肌细胞的增殖。本发明还涉及式 I 化合物的制备工艺、其用途（尤其是作为药物的活性成分）以及包含它们的药物组合物。
• Tricyclic [1,2,4]Triazine 1,4-Dioxides As Hypoxia Selective Cytotoxins
  作者：Michael P. Hay、Kevin O. Hicks、Karin Pchalek、Ho H. Lee、Adrian Blaser、Frederik B. Pruijn、Robert F. Anderson、Sujata S. Shinde、William R. Wilson、William A. Denny

  DOI：10.1021/jm800967h

  日期：2008.11.13

  A series of novel tricyclic triazine-di-N-oxides (TTOs) related to tirapazamine have been designed and prepared. A wide range of structural arrangements with cycloalkyl, oxygen-, and nitrogen-containing Saturated rings fused to the triazine core, coupled with various side chains linked to either hemisphere, resulted in TTO analogues that displayed hypoxia-selective cytotoxicity in vitro. Optimal rates of hypoxic metabolism and tissue diffusion coefficients were achieved with fused cycloalkyl rings in combination with both the 3-aminoalkyl or 3-alkyl substituents linked to weakly basic soluble amines. The selection was further refined 7 using pharmacokinetic/phamacodynamic model predictions of the in vivo hypoxic potency (AUC(req)) and selectivity (HCD) with 12 TTO analogues predicted to be active in Vivo, Subject to the achievement of adequate plasma pharmacokinetics.
• THIENYLALANINE DERIVATIVES AS INHIBITORS OF CELL ADHESION
  申请人：Aventis Pharma Deutschland GmbH

  公开号：EP1240161B1

  公开（公告）日：2007-04-18