[6-Oxo-5-({[4-(pyridin-2-ylaminomethyl)-thiophen-2-ylmethyl]-carbamoyl}-methyl)-6,11-dihydro-5H-dibenzo[b,e]azepin-11-yl]-acetic acid methyl ester | 443331-56-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: [6-Oxo-5-({[4-(pyridin-2-ylaminomethyl)-thiophen-2-ylmethyl]-carbamoyl}-methyl)-6,11-dihydro-5H-dibenzo[b,e]azepin-11-yl]-acetic acid methyl ester
• CAS: 443331-56-4
• 化学式: C₃₀H₂₈N₄O₄S
• 分子量: 540.643
• InChiKey: QTISBZDHMKPBGT-UHFFFAOYSA-N

物化性质

• 沸点：
  771.3±60.0 °C(predicted)
• 密度：
  1.310±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.73
• 重原子数：
  39.0
• 可旋转键数：
  9.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  100.63
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  [6-Oxo-5-({[4-(pyridin-2-ylaminomethyl)-thiophen-2-ylmethyl]-carbamoyl}-methyl)-6,11-dihydro-5H-dibenzo[b,e]azepin-11-yl]-acetic acid methyl ester 在 lithium hydroxide 、 水 作用下， 以 1,4-二氧六环 为溶剂， 生成 6-oxo-5-{2-oxo-2-[({4-[(pyridin-2-ylamino)methyl]thien-2-yl}-methyl)amino]ethyl}-6,11-dihydro-5H-dibenzo[b,e]azepin-11-yl acetic acid
  参考文献：
  名称：

  Synthesis and SAR of N-substituted dibenzazepinone derivatives as novel potent and selective αVβ3 antagonists

  摘要：

  Synthesis and SARs of new integrin alpha(V)beta(3) antagonists based on an N-substituted dibenzazepinone scaffold are described. Variation of spacer and guanidine mimetic led to potent compounds exhibiting an IC50 towards alpha(V)beta(3) in the nanomolar range, high selectivity versus integrin alpha(IIb)beta(3) and efficacy in functional cellular assays. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00773-9
• 作为产物：
  描述：

  methyl (E,Z)-[5-(2-tert-butoxy-2-oxoethyl)-6-oxo-5,6-dihydro-11H-dibenzo[b,e]azepin-11-ylidene]acetate 在 palladium on activated charcoal 氢气 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 50.0 ℃ 、12.0 MPa 条件下， 生成 [6-Oxo-5-({[4-(pyridin-2-ylaminomethyl)-thiophen-2-ylmethyl]-carbamoyl}-methyl)-6,11-dihydro-5H-dibenzo[b,e]azepin-11-yl]-acetic acid methyl ester
  参考文献：
  名称：

  Synthesis and SAR of N-substituted dibenzazepinone derivatives as novel potent and selective αVβ3 antagonists

  摘要：

  Synthesis and SARs of new integrin alpha(V)beta(3) antagonists based on an N-substituted dibenzazepinone scaffold are described. Variation of spacer and guanidine mimetic led to potent compounds exhibiting an IC50 towards alpha(V)beta(3) in the nanomolar range, high selectivity versus integrin alpha(IIb)beta(3) and efficacy in functional cellular assays. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00773-9