1-(4-methoxy-pyridin-3-yl)-3-(1-methyl-1H-benzoimidazol-4-yl)thiourea | 1378078-95-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-(4-methoxy-pyridin-3-yl)-3-(1-methyl-1H-benzoimidazol-4-yl)thiourea
• 英文别名: 1-(4-Methoxy-pyridin-3-yl)-3-(1-methyl-1H-benzoimidazol-4-yl)-thiourea；1-(4-methoxypyridin-3-yl)-3-(1-methylbenzimidazol-4-yl)thiourea
• CAS: 1378078-95-5
• 化学式: C₁₅H₁₅N₅OS
• 分子量: 313.383
• InChiKey: ICMQCRKEVVNEMP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  96.1
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-Isothiocyanato-4-methoxy-N-methyl-benzenesulfonamide 、 1-甲基-1H-苯并咪唑-4-胺 、 1-(4-methoxy-pyridin-3-yl)-3-(1-methyl-1H-benzoimidazol-4-yl)thiourea 生成 4-methoxy-N-methyl-3-[3-(1-methyl-1H-benzoimidazol-4-yl)thioureido]benzenesulfonamide
  参考文献：
  名称：

  TRICYCLIC INHIBITORS OF PRO-MATRIX METALLOPROTEINASE ACTIVATION

  摘要：

  本发明涉及三轮车I及其治疗和预防用途，其中变量C1、C2、Z1、Z2、Q、J、R1和R3在规范中定义。治疗和/或预防的疾病包括类风湿性关节炎。

  公开号：

  US20120129811A1
• 作为产物：
  描述：

  1-甲基-1H-苯并咪唑-4-胺 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 1-(4-methoxy-pyridin-3-yl)-3-(1-methyl-1H-benzoimidazol-4-yl)thiourea
  参考文献：
  名称：

  TRICYCLIC INHIBITORS OF PRO-MATRIX METALLOPROTEINASE ACTIVATION

  摘要：

  本发明涉及三轮车I及其治疗和预防用途，其中变量C1、C2、Z1、Z2、Q、J、R1和R3在规范中定义。治疗和/或预防的疾病包括类风湿性关节炎。

  公开号：

  US20120129811A1

文献信息

• Crystal Structure of the Pro Form of a Matrix Metalloproteinase and an Allosteric Processing Inhibitor
  申请人：Leonard Kristi A.

  公开号：US20130040360A1

  公开（公告）日：2013-02-14

  The present invention includes a crystal comprising a complex of the pro form of a matrix metalloprotease (proMMP) and a small-molecule allosteric processing inhibitor that inhibits that activation of the proMMP, methods for identifying small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP, and methods of treatment using small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP. The present invention relates to the crystal structure of a complex of proMMP9 bound to a small-molecule allosteric processing inhibitor that inhibits activation of proMMP9. The invention further relates to the use of the methods and the crystal and related structural information for designing, selecting and/or optimizing small-molecule allosteric processing inhibitors that inhibit activation of proMMP9 and proMMP9 homologues. The present invention also relates to the use of small-molecule allosteric processing inhibitors for the treatment of diseases mediated by inappropriate matrix metalloproteinase (MMP) activity.

  本发明涉及包括一个晶体的复合物，该复合物包括一个基质金属蛋白酶（proMMP）的前体形式和一种小分子变构加工抑制剂，该抑制剂抑制proMMP的激活，还涉及用于识别抑制proMMP激活的小分子变构加工抑制剂的方法以及使用抑制proMMP激活的小分子变构加工抑制剂的治疗方法。本发明涉及proMMP9结合一种小分子变构加工抑制剂的晶体结构，该抑制剂抑制proMMP9的激活。本发明进一步涉及使用这些方法和晶体及相关结构信息来设计、选择和/或优化抑制proMMP9和proMMP9同源物激活的小分子变构加工抑制剂的用途。本发明还涉及使用小分子变构加工抑制剂治疗由不适当的基质金属蛋白酶（MMP）活性介导的疾病的用途。
• Methods of Treatment Using Allosteric Processing Inhibitors for Matrix Metalloproteinases
  申请人：Leonard Kristi A.

  公开号：US20130040994A1

  公开（公告）日：2013-02-14

  The present invention includes a crystal comprising a complex of the pro form of a matrix metalloprotease (proMMP) and a small-molecule allosteric processing inhibitor that inhibits that activation of the proMMP, methods for identifying small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP, and methods of treatment using small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP. The present invention relates to the crystal structure of a complex of proMMP9 bound to a small-molecule allosteric processing inhibitor that inhibits activation of proMMP9. The invention further relates to the use of the methods and the crystal and related structural information for designing, selecting and/or optimizing small-molecule allosteric processing inhibitors that inhibit activation of proMMP9 and proMMP9 homologues. The present invention also relates to the use of small-molecule allosteric processing inhibitors for the treatment of diseases mediated by inappropriate matrix metalloproteinase (MMP) activity.

  本发明涉及一种晶体，包括一种基质金属蛋白酶（proMMP）的前体形式和一种小分子变构加工抑制剂的复合物，该抑制剂抑制proMMP的激活，以及识别抑制proMMP激活的小分子变构加工抑制剂的方法，以及使用抑制proMMP激活的小分子变构加工抑制剂的治疗方法。本发明涉及proMMP9与抑制其激活的小分子变构加工抑制剂形成的复合物的晶体结构。本发明进一步涉及使用这些方法、晶体和相关结构信息来设计、选择和/或优化抑制proMMP9和proMMP9同源物激活的小分子变构加工抑制剂。本发明还涉及使用小分子变构加工抑制剂治疗由不适当的基质金属蛋白酶（MMP）活性介导的疾病。
• Methods for designing, selecting and/or optimizing allosteric processing inhibitors for matrix metalloproteinases
  申请人：Leonard Kristi A.

  公开号：US08798939B2

  公开（公告）日：2014-08-05

  The present invention includes a crystal comprising a complex of the pro form of a matrix metalloprotease (proMMP) and a small-molecule allosteric processing inhibitor that inhibits that activation of the proMMP, methods for identifying small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP, and methods of treatment using small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP. The present invention relates to the crystal structure of a complex of proMMP9 bound to a small-molecule allosteric processing inhibitor that inhibits activation of proMMP9. The invention further relates to the use of the methods and the crystal and related structural information for designing, selecting and/or optimizing small-molecule allosteric processing inhibitors that inhibit activation of proMMP9 and proMMP9 homologues. The present invention also relates to the use of small-molecule allosteric processing inhibitors for the treatment of diseases mediated by inappropriate matrix metalloproteinase (MMP) activity.

  本发明包括一个晶体，其中包含一种基质金属蛋白酶（proMMP）的前体形式和一种小分子变构加工抑制剂的复合物，该抑制剂抑制proMMP的激活，用于识别抑制proMMP激活的小分子变构加工抑制剂的方法，以及使用抑制proMMP激活的小分子变构加工抑制剂的治疗方法。本发明涉及proMMP9与抑制proMMP9激活的小分子变构加工抑制剂的复合物的晶体结构。本发明还涉及使用这些方法和晶体及相关结构信息来设计、选择和/或优化抑制proMMP9及其同源物激活的小分子变构加工抑制剂的方法。本发明还涉及使用小分子变构加工抑制剂治疗由不适当的基质金属蛋白酶（MMP）活性介导的疾病。
• Methods of treatment using allosteric processing inhibitors for matrix metalloproteinases
  申请人：Leonard Kristi A.

  公开号：US08883473B2

  公开（公告）日：2014-11-11

  The present invention includes a crystal comprising a complex of the pro form of a matrix metalloprotease (proMMP) and a small-molecule allosteric processing inhibitor that inhibits that activation of the proMMP, methods for identifying small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP, and methods of treatment using small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP. The present invention relates to the crystal structure of a complex of proMMP9 bound to a small-molecule allosteric processing inhibitor that inhibits activation of proMMP9. The invention further relates to the use of the methods and the crystal and related structural information for designing, selecting and/or optimizing small-molecule allosteric processing inhibitors that inhibit activation of proMMP9 and proMMP9 homologues. The present invention also relates to the use of small-molecule allosteric processing inhibitors for the treatment of diseases mediated by inappropriate matrix metalloproteinase (MMP) activity.

  本发明包括一种晶体，其中包含一种基质金属蛋白酶（proMMP）的前体形式和一种小分子变构加工抑制剂的复合物，该抑制剂抑制proMMP的激活，以及用于识别抑制proMMP激活的小分子变构加工抑制剂的方法，以及使用抑制proMMP激活的小分子变构加工抑制剂的治疗方法。本发明涉及proMMP9结合小分子变构加工抑制剂形成的复合物的晶体结构。本发明进一步涉及使用上述方法和晶体及相关结构信息设计、选择和/或优化抑制proMMP9和proMMP9同源物激活的小分子变构加工抑制剂的用途。本发明还涉及使用小分子变构加工抑制剂治疗由不适当的基质金属蛋白酶（MMP）活性介导的疾病的用途。
• Crystal structure of the pro form of a matrix metalloproteinase and an allosteric processing inhibitor
  申请人：Leonard Kristi A.

  公开号：US08753857B2

  公开（公告）日：2014-06-17

  The present invention includes a crystal comprising a complex of the pro form of a matrix metalloprotease (proMMP) and a small-molecule allosteric processing inhibitor that inhibits that activation of the proMMP, methods for identifying small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP, and methods of treatment using small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP. The present invention relates to the crystal structure of a complex of proMMP9 bound to a small-molecule allosteric processing inhibitor that inhibits activation of proMMP9. The invention further relates to the use of the methods and the crystal and related structural information for designing, selecting and/or optimizing small-molecule allosteric processing inhibitors that inhibit activation of proMMP9 and proMMP9 homologues. The present invention also relates to the use of small-molecule allosteric processing inhibitors for the treatment of diseases mediated by inappropriate matrix metalloproteinase (MMP) activity.

  本发明涉及一种晶体，包括基质金属蛋白酶（proMMP）的前体形式和一种小分子变构加工抑制剂的复合物，该抑制剂抑制proMMP的激活，以及识别抑制proMMP激活的小分子变构加工抑制剂的方法和使用抑制proMMP激活的小分子变构加工抑制剂的治疗方法。本发明涉及proMMP9与抑制proMMP9激活的小分子变构加工抑制剂的复合物的晶体结构。本发明进一步涉及使用所述方法和晶体及相关结构信息设计、选择和/或优化抑制proMMP9和proMMP9同源体激活的小分子变构加工抑制剂。本发明还涉及使用小分子变构加工抑制剂治疗由不适当的基质金属蛋白酶（MMP）活性介导的疾病。