(2R)-3-{2-methyl-7-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylcarbamoyl)-propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl}-2-(4-bromobenzenesulfonylamino)-propionic acid tert-butyl ester | 393544-89-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2R)-3-{2-methyl-7-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylcarbamoyl)-propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl}-2-(4-bromobenzenesulfonylamino)-propionic acid tert-butyl ester
• 英文别名: tert-butyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-[2-methyl-7-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]pyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
• CAS: 393544-89-3
• 化学式: C₂₈H₃₆BrN₇O₅S₂
• 分子量: 694.674
• InChiKey: AKILJRZSFBMBBX-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  43
• 可旋转键数：
  14
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  190
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  (2R)-3-{2-methyl-7-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylcarbamoyl)-propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl}-2-(4-bromobenzenesulfonylamino)-propionic acid tert-butyl ester 以100%的产率得到(2R)-3-{2-Methyl-7-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylcarbamoyl)-propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl}-2-(4-bromobenzenesulfonylamino)-propionic Acid
  参考文献：
  名称：

  Novel guanidino derivatives as inhibitors of cell adhesion

  摘要：

  本发明涉及公式（I）的酰基胍衍生物，其中R1、R2、R3、A、B、X、Y和n的含义如权利要求书1所示，它们的生理耐受性盐和前药。公式（I）化合物是有价值的药理活性化合物。它们是vitronectin受体拮抗剂和抑制骨吸收细胞成骨细胞的细胞粘附的抑制剂。这使它们适用于例如基于细胞-细胞或细胞-基质相互作用过程中vitronectin受体和其配体之间相互作用的疾病的治疗和预防，或者可以通过影响这种相互作用来预防、缓解或治愈这些疾病。例如，它们可以用于治疗和预防骨质疏松症，或者用于抑制不良血管生成或血管平滑肌细胞增殖。此外，本发明还涉及公式（I）化合物的制备方法，它们的使用，特别是作为药物活性成分，以及包含它们的药物组成物。

  公开号：

  US20030203896A1
• 作为产物：
  描述：

  2-氨基-1,4,5,6-四氢嘧啶 、 4-{4-[(2R)-2-(4-bromobenzenesulfonylamino)-2-tert-butoxycarbonyl-ethylsulfanyl]-2-methyl-pyrrolo[2,3-d]pyrimidin-7-yl}-butyric acid ethyl ester 以15%的产率得到(2R)-3-{2-methyl-7-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylcarbamoyl)-propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl}-2-(4-bromobenzenesulfonylamino)-propionic acid tert-butyl ester
  参考文献：
  名称：

  Novel guanidino derivatives as inhibitors of cell adhesion

  摘要：

  本发明涉及公式I的酰基胍衍生物，其中R1、R2、R3、A、B、X、Y和n具有权利要求书1中所示的含义，它们的生理耐受性盐和前药。公式I的化合物是有价值的药物活性化合物。它们是维蛋白受体拮抗剂和骨吸收细胞的细胞粘附和骨吸收抑制剂。这使它们适用于例如基于细胞-细胞或细胞-基质相互作用过程中维蛋白受体和它们的配体之间相互作用的疾病的治疗和预防，或者可以通过影响这种相互作用来预防、缓解或治愈这种疾病。例如，它们可以用于治疗和预防骨质疏松症，或者用于抑制血管平滑肌细胞的不良血管生成或增殖。此外，本发明还涉及制备公式I化合物的方法，它们的用途，特别是作为药物活性成分，以及包含它们的制药组合物。

  公开号：

  EP1176145A1

文献信息

• NOVEL GUANIDINO DERIVATIVES AS INHIBITORS OF CELL ADHESION
  申请人：Aventis Pharma Deutschland GmbH

  公开号：EP1313737B1

  公开（公告）日：2009-06-03
• US7259159B2
  申请人：——

  公开号：US7259159B2

  公开（公告）日：2007-08-21
• [EN] NOVEL GUANIDINO DERIVATIVES AS INHIBITORS OF CELL ADHESION<br/>[FR] NOUVEAUX DERIVES DE LA GUANIDINE UTILISES COMME INHIBITEURS DE L'ADHESION CELLULAIRE
  申请人：AVENTIS PHARMA GMBH

  公开号：WO2002010168A1

  公开（公告）日：2002-02-07

  The present invention relates to acylguanidino derivatives of formula (I), in which R?1, R2, R3¿, A, B, X, Y and n have the meanings indicated in claim 1, their physiologically tolerable salts and their prodrugs. The compounds of the formula (I) are valuable pharmaceutically active compounds. They are vitronectin receptor antagonists and inhibitors of cell adhesion and bone resorption by osteoclasts. This renders them suitable, for example, for the therapy and prophylaxis of illness 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 treating and preventing osteoporosis, or for inhibiting undesired angiogenesis or proliferation of cells of the vascular smooth muscles. The invention furthermore relates to processes for the preparation of compounds of the formula (I), their use, in particular as pharmaceutical active ingredients, and pharmaceutical compositions comprising them.
• Novel guanidino derivatives as inhibitors of cell adhesion
  申请人：Aventis Pharma Deutschland GmbH

  公开号：EP1176145A1

  公开（公告）日：2002-01-30

  The present invention relates to acylguanidino derivatives of the formula I, in which R1, R2, R3, A, B, X, Y and n have the meanings indicated in claim 1, their physiologically tolerable salts and their prodrugs. The compounds of the formula I are valuable pharmaceutically active compounds. They are vitronectin receptor antagonists and inhibitors of cell adhesion and bone resorption by osteoclasts. This renders them suitable, for example, 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 treating and preventing osteoporosis, or for inhibiting undesired angiogenesis or proliferation of cells of the vascular smooth muscles. The invention furthermore relates to processes for the preparation of compounds of the formula I, their use, in particular as pharmaceutical active ingredients, and pharmaceutical compositions comprising them.

  本发明涉及公式I的酰基胍衍生物，其中R1、R2、R3、A、B、X、Y和n具有权利要求书1中所示的含义，它们的生理耐受性盐和前药。公式I的化合物是有价值的药物活性化合物。它们是维蛋白受体拮抗剂和骨吸收细胞的细胞粘附和骨吸收抑制剂。这使它们适用于例如基于细胞-细胞或细胞-基质相互作用过程中维蛋白受体和它们的配体之间相互作用的疾病的治疗和预防，或者可以通过影响这种相互作用来预防、缓解或治愈这种疾病。例如，它们可以用于治疗和预防骨质疏松症，或者用于抑制血管平滑肌细胞的不良血管生成或增殖。此外，本发明还涉及制备公式I化合物的方法，它们的用途，特别是作为药物活性成分，以及包含它们的制药组合物。