3β-hydroxy-7α-aza-B-homo-17β-acetamido-androst-5-en-7-one 4-methyl-3-N,N-bis(2-chloroethyl)aminobenzoate | 757238-92-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3β-hydroxy-7α-aza-B-homo-17β-acetamido-androst-5-en-7-one 4-methyl-3-N,N-bis(2-chloroethyl)aminobenzoate
• 英文别名: [(1R,2R,5S,11R,12R,15S,16S)-15-acetamido-2,16-dimethyl-9-oxo-10-azatetracyclo[9.7.0.02,7.012,16]octadec-7-en-5-yl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
• CAS: 757238-92-9
• 化学式: C₃₃H₄₅Cl₂N₃O₄
• 分子量: 618.644
• InChiKey: WQLSJIMHHSLEHU-GSJHGEESSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  42
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  87.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  、 3β-hydroxy-7α-aza-B-homo-17β-acetamido-androst-5-en-7-one 在 4-二甲氨基吡啶 作用下， 以 甲苯 为溶剂， 反应 2.5h， 生成 3β-hydroxy-7α-aza-B-homo-17β-acetamido-androst-5-en-7-one 4-methyl-3-N,N-bis(2-chloroethyl)aminobenzoate
  参考文献：
  名称：

  Rational design, synthesis, and in vivo evaluation of the antileukemic activity of six new alkylating steroidal esters

  摘要：

  The synthesis and the in vivo evaluation against leukemias P388 and L1210 of six new alkylating steroidal esters are described. The esteric derivatives incorporating the 17 beta-acetamido-B-lactamic steroidal skeleton exhibited increased antileukemic activity and lower toxicity, compared to the 17 beta-acetamido-7-keto analogs. Among the 17 beta-acetamido-B-lactamic steroidal esters, the most potent compound afforded four out of six cures in leukemia P388 and was measured to be almost non-toxic, producing significant low levels of toxicity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.03.015