5-[(1-Benzoylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione | 1424353-39-8

• 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: 5-[(1-Benzoylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• 英文别名: 5-[(1-benzoylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS: 1424353-39-8
• 化学式: C₂₀H₁₃N₃O₃S
• 分子量: 375.408
• InChiKey: ZTNDICVISRNTQF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  27
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  112
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4,6-二羟基-2-巯基嘧啶 、 1-苯甲酰吲哚-3-甲醛 以 甲醇 为溶剂， 生成 5-[(1-Benzoylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
  参考文献：
  名称：

  [EN] INDOLE COMPOUNDS FOR USE IN TREATING INFLAMMATION AND CANCER
  [FR] COMPOSÉS D'INDOLE POUR UTILISATION DANS LE TRAITEMENT DE L'INFLAMMATION ET DU CANCER

  摘要：

  本文提供了包括公式（I）或公式（II）的化合物及其药学上可接受的盐。还提供了包含药学上可接受的赋形剂和至少一种公式（I）和（II）化合物的制药组合物，单独或与其他药理活性成分（如抗炎剂或抗癌剂）联合使用。这些化合物和制药组合物可通过向受体内注射用于治疗炎症或与炎症相关的疾病。这些化合物和制药组合物还可用于抑制COX-2，治疗癌症，缩小肿瘤的大小和抑制细胞中的微管聚合。

  公开号：

  WO2014105957A1

文献信息

• [EN] POLYMERASE, ENDONUCLEASE, AND HELICASE INHIBITORS AND METHODS OF USING THEREOF<br/>[FR] INHIBITEURS DE POLYMÉRASE, D'ENDONUCLÉASE ET D'HÉLICASE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：UNIV ARKANSAS

  公开号：WO2014176351A1

  公开（公告）日：2014-10-30

  Inhibitors of DNA damage polymerases, endonucleases, and helicases are provided. In particular, compounds comprising Formula (I) are described.

  提供了抑制DNA损伤聚合酶、内切酶和解旋酶的抑制剂。具体而言，描述了包含式(I)的化合物。
• [EN] INDOLE COMPOUNDS FOR USE IN TREATING INFLAMMATION AND CANCER<br/>[FR] COMPOSÉS D'INDOLE POUR UTILISATION DANS LE TRAITEMENT DE L'INFLAMMATION ET DU CANCER
  申请人：TRUSTEES UNIVERSITY OF ARKANSAS BOARD OF

  公开号：WO2014105957A1

  公开（公告）日：2014-07-03

  Provided herein are compounds, comprising Formula (I) or Formula (II), and their pharmaceutically acceptable salts. Also provided are pharmaceutical compositions comprising a pharmaceutically acceptable excipient and at least one compound of Formula (I) and (II), singly or in combination with other pharmaceutically active ingredients, such as anti-inflammatory agents or anticancer agents. These compounds and pharmaceutical compositions are useful for treating inflammation or an inflammation related disorder in a subject via administration to the subject. These compounds and pharmaceutical compositions are also useful for inhibiting COX-2, for treating cancer, for reducing the size of a neoplasm, and for inhibiting tubulin polymerization in a cell.

  本文提供了包括公式（I）或公式（II）的化合物及其药学上可接受的盐。还提供了包含药学上可接受的赋形剂和至少一种公式（I）和（II）化合物的制药组合物，单独或与其他药理活性成分（如抗炎剂或抗癌剂）联合使用。这些化合物和制药组合物可通过向受体内注射用于治疗炎症或与炎症相关的疾病。这些化合物和制药组合物还可用于抑制COX-2，治疗癌症，缩小肿瘤的大小和抑制细胞中的微管聚合。
• 5-((1-Aroyl-1H-indol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-diones as potential anticancer agents with anti-inflammatory properties
  作者：Narsimha Reddy Penthala、Purushothama Rao Ponugoti、Vinod Kasam、Peter A. Crooks

  DOI：10.1016/j.bmcl.2012.12.053

  日期：2013.3

  A series of novel 5-((1-aroyl-1H-indol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-diones (3a-z) have been evaluated for in vitro cytotoxicity against a panel of 60 human tumor cell lines. Compound 3k exhibited the most potent growth inhibition against melanoma MDA-MB-435 cells (GI(50) = 850 nM), against leukemia SR cancer cells (GI(50) = 1.45 mu M), and OVCAR-3 (GI(50) = 1.26 mu M) ovarian cancer cell lines. The structurally related compound 3s had a GI(50) value of 1.77 mu M against MDA-MB-435 cells. The N-naphthoyl analogue 3t had GI(50) values of 1.30 and 1.91 mu M against HOP-92 non-small cell lung cancer and MDA-MB-435 melanoma cell lines, respectively. The related analogue 3w had GI(50) values of 1.09 mu M against HOP-92 non-small cell lung cancer cell lines. Interestingly, docking of the two active molecules 3k and 3w into the active site of COX-2 indicates that these compounds are COX-2 ligands with strong hydrophobic and hydrogen bonding interactions. Thus, compounds 3k, 3t, 3s, and 3w constitute a new class of anticancer/anti-inflammatory agents that may have unique potential for cancer therapy. (C) 2013 Elsevier Ltd. All rights reserved.