S-(4-(4-(2-(5-acetylamino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl)phenyl)butyl)ethanethioate | 896472-90-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: S-(4-(4-(2-(5-acetylamino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl)phenyl)butyl)ethanethioate
• 英文别名: S-[4-[4-[2-(5-acetamido-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]butyl] ethanethioate
• CAS: 896472-90-5
• 化学式: C₂₂H₃₃NO₄S
• 分子量: 407.574
• InChiKey: GYDQEBAAVCEBAJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  28
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  89.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  S-(4-(4-(2-(5-acetylamino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl)phenyl)butyl)ethanethioate 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 8.0h， 以99%的产率得到2-amino-2-(2-(4-(4-mercaptobutyl)phenyl)ethyl)propane-1,3-diol hydrochloride
  参考文献：
  名称：

  Preparation of antibodies against a novel immunosuppressant, FTY720, and development of an enzyme immunoassay for FTY720

  摘要：

  FTY720 (1) is a novel immunosuppressant (immunomodulator), derived from ISP-1 (2: myriocin and thermozymocidin). To clarify the pharmacokinetic properties of 1, antibodies against 1 were prepared and a competitive enzyme immunoassay (EIA) was developed. Two kinds of haptens, 3 and 4, for 1 were synthesized and coupled to ovalbumin (OVA). Rabbits were immunized with 3-OVA or 4-OVA, and corresponding antibodies were obtained. Both antibodies recognized the 2-amino-2-(2-phenylethyl)propane-1,3-diol moiety in 1. Using the anti-3-OVA antibody, a competitive EIA for 1 was developed and evaluated. The range of quantification by the EIA was 0.06-10 ng/mL. The application of the EIA has enabled us to measure the FTY720 concentration in serum after oral administration of I (I mg/kg) to rats. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.01.071
• 作为产物：
  描述：

  ethyl 4-(4-(2-(5-acetylamino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl)phenyl)butanoate 在 lithium aluminium tetrahydride 、 三乙胺 作用下， 以 乙醚 、 乙醇 、 二氯甲烷 为溶剂， 生成 S-(4-(4-(2-(5-acetylamino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl)phenyl)butyl)ethanethioate
  参考文献：
  名称：

  Antibody against a novel, myriocin (ISP-I)-Based immunosuppressant, FTY720

  摘要：

  An antibody was prepared by immunizing rabbits with an ovalbumin conjugate of 2-amino-2-(2-(4-(4-mercaptobutyl)phenyl)ethyl)propane- 1,3-diol HCl (AMPD-4), which contains the essential structure of the novel immunosuppressant FTY720. As the antibody reacted to not only AMPD-4, but also FTY720, it should be useful for immunoassay of FTY720 in body fluids, tissues and cells. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00695-2

文献信息

• Antibody against a novel, myriocin (ISP-I)-Based immunosuppressant, FTY720
  作者：Tetsuro Fujita、Norimasa Matsumoto、Shuji Uchida、Takeyuki Kohno、Takaaki Shimizu、Ryoji Hirose、Kazuo Yanada、Wasako Kurio、Kazuhito Watabe

  DOI：10.1016/s0960-894x(99)00695-2

  日期：2000.2

  An antibody was prepared by immunizing rabbits with an ovalbumin conjugate of 2-amino-2-(2-(4-(4-mercaptobutyl)phenyl)ethyl)propane- 1,3-diol HCl (AMPD-4), which contains the essential structure of the novel immunosuppressant FTY720. As the antibody reacted to not only AMPD-4, but also FTY720, it should be useful for immunoassay of FTY720 in body fluids, tissues and cells. (C) 2000 Elsevier Science Ltd. All rights reserved.
• Preparation of antibodies against a novel immunosuppressant, FTY720, and development of an enzyme immunoassay for FTY720
  作者：Norimasa Matsumoto、Takeyuki Kohno、Shuji Uchida、Takaaki Shimizu、Haruko Kusumoto、Ryoji Hirose、Kazuo Yanada、Wasako Kurio、Shoji Yamaguchi、Kazuhito Watabe、Tetsuro Fujita

  DOI：10.1016/j.bmc.2006.01.071

  日期：2006.6

  FTY720 (1) is a novel immunosuppressant (immunomodulator), derived from ISP-1 (2: myriocin and thermozymocidin). To clarify the pharmacokinetic properties of 1, antibodies against 1 were prepared and a competitive enzyme immunoassay (EIA) was developed. Two kinds of haptens, 3 and 4, for 1 were synthesized and coupled to ovalbumin (OVA). Rabbits were immunized with 3-OVA or 4-OVA, and corresponding antibodies were obtained. Both antibodies recognized the 2-amino-2-(2-phenylethyl)propane-1,3-diol moiety in 1. Using the anti-3-OVA antibody, a competitive EIA for 1 was developed and evaluated. The range of quantification by the EIA was 0.06-10 ng/mL. The application of the EIA has enabled us to measure the FTY720 concentration in serum after oral administration of I (I mg/kg) to rats. (c) 2006 Elsevier Ltd. All rights reserved.