(Z)-S-(2-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl)4-chlorobenzothioate | 750-83-4

• 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: (Z)-S-(2-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl)4-chlorobenzothioate
• 英文别名: S-(p-Chlor-benzoyl)-thiamin-O-phosphat；phosphoric acid mono-{4-[(4-amino-2-methyl-pyrimidin-5-ylmethyl)-formyl-amino]-3-(4-chloro-benzoylsulfanyl)-pent-3-enyl} ester；S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] 4-chlorobenzenecarbothioate
• CAS: 750-83-4
• 化学式: C₁₉H₂₂ClN₄O₆PS
• 分子量: 500.9
• InChiKey: WHWBFTZBMVWEBW-ATVHPVEESA-N

物化性质

• 沸点：
  773.0±70.0 °C(Predicted)
• 密度：
  1.495±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.28
• 重原子数：
  32.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  155.94
• 氢给体数：
  3.0
• 氢受体数：
  8.0

文献信息

• BENFOTIAMINE DERIVATIVES, METHOD FOR PREPARING THE SAME AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME
  申请人：SHANGHAI RIXIN BIOTECHNOLOGY CO., LTD.

  公开号：US20210054006A1

  公开（公告）日：2021-02-25

  The present disclosure relates to benfotiamine derivatives, a method for preparing the same and a pharmaceutical composition, as indicated below, comprising the same. In the present disclosure, when the ortho position of benzene ring is only a halogen atom or an ethoxy substitution, or the meta position is only a bromine 5 atom, a chlorine atom, a fluorine atom or a nitro substitution, or the para position is only a chlorine atom, a methoxy substitution or a nitro substitution, its compound has a significant inhibition effect on Aβ40 and Aβ42. Furthermore, when the ortho position of benzene ring is only a fluorine atom or a bromine atom substitution, the compound has an outstanding inhibition effect on Aβ40 and Aβ42.

  本公开涉及苯福酮衍生物、其制备方法和包含其的药物组合物，如下所示。在本公开中，当苯环的邻位仅为卤素原子或乙氧基取代，或间位仅为溴原子、氯原子、氟原子或硝基取代，或对位仅为氯原子、甲氧基取代或硝基取代时，其化合物对Aβ40和Aβ42具有显著的抑制作用。此外，当苯环的邻位仅为氟原子或溴原子取代时，该化合物对Aβ40和Aβ42具有卓越的抑制作用。
• Benfotiamine derivatives, method for preparing the same and pharmaceutical composition comprising the same
  申请人：SHANGHAI RIXIN BIOTECHNOLOGY CO., LTD.

  公开号：US10947258B1

  公开（公告）日：2021-03-16

  The present disclosure relates to benfotiamine derivatives, a method for preparing the same and a pharmaceutical composition, as indicated below, comprising the same. In the present disclosure, when the ortho position of benzene ring is only a halogen atom or an ethoxy substitution, or the meta position is only a bromine 5 atom, a chlorine atom, a fluorine atom or a nitro substitution, or the para position is only a chlorine atom, a methoxy substitution or a nitro substitution, its compound has a significant inhibition effect on Aβ40 and Aβ42. Furthermore, when the ortho position of benzene ring is only a fluorine atom or a bromine atom substitution, the compound has an outstanding inhibition effect on Aβ40 and Aβ42.

  本公开涉及苯磷硫胺衍生物、其制备方法以及由其组成的药物组合物（如下所示）。在本公开中，当苯环的正位仅为卤素原子或乙氧基取代物，或元位仅为溴5原子、氯原子、氟原子或硝基取代物，或对位仅为氯原子、甲氧基取代物或硝基取代物时，其化合物对Aβ40和Aβ42具有显著的抑制作用。此外，当苯环正位仅有一个氟原子或一个溴原子取代时，其化合物对 Aβ40 和 Aβ42 具有突出的抑制作用。
• BENFOTIAMINE DERIVATIVES IN THE TREATMENT OF ALZHEIMER'S DISEASE
  申请人：SHANGHAI RIXIN BIOTECHNOLOGY CO., LTD.

  公开号：US20210163515A1

  公开（公告）日：2021-06-03

  The present disclosure relates to benfotiamine derivatives, a method for preparing the same and use of the benfotiamine derivatives in the manufacture of a medicament for the treatment of Alzheimer's disease.