α-Thiocyanato-β-(p-nitrophenyl)propionitril | 51979-22-7

• 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: α-Thiocyanato-β-(p-nitrophenyl)propionitril
• 英文别名: 3-(4-nitrophenyl)-2-thiocyanatopropane nitrile；1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate；[1-cyano-2-(4-nitrophenyl)ethyl] thiocyanate
• CAS: 51979-22-7
• 化学式: C₁₀H₇N₃O₂S
• mdl: MFCD00667682
• 分子量: 233.25
• InChiKey: XJQUTHDJFOSTNZ-UHFFFAOYSA-N

物化性质

• 沸点：
  464.5±40.0 °C(Predicted)
• 密度：
  1.386±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  119
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  α-Thiocyanato-β-(p-nitrophenyl)propionitril 、 巯基乙酸 以 乙腈 为溶剂， 以41%的产率得到[4-amino-5-(4-nitrobenzyl)-1,3-thiazol-2-ylsulfanyl]acetic acid
  参考文献：
  名称：

  Synthesis of [4-amino-5-(R-benzyl)-1,3-thiazol-2-ylsulfanyl] acetic acids

  摘要：

  (4-氨基-1,3-噻二唑-2-基硫烷基)乙酸通过α-硫氰酸腈与硫乙酸在沸腾的乙腈中反应而合成。

  DOI：

  10.1134/s1070428017030320
• 作为产物：
  描述：

  potassium thioacyanate 、 4-硝基苯胺 、 丙烯腈 生成 α-Thiocyanato-β-(p-nitrophenyl)propionitril
  参考文献：
  名称：

  Naidan,V.M.; Naidan,G.D., Journal of Organic Chemistry USSR (English Translation), 1974, vol. 10, p. 666

  摘要：

  DOI：

文献信息

• NOVEL ANTAGONISTS OF THE HUMAN FATTY ACID SYNTHASE THIOESTERASE
  申请人：Smith W. Jeffrey

  公开号：US20070203236A1

  公开（公告）日：2007-08-30

  The present invention provides for compounds of formula (I)-(XIII), as well as pharmaceutically acceptable salts thereof, metabolites thereof, pro-drugs thereof, and pharmaceutical kits that include such compounds. The present invention also provides for the compounds of formula (I)-(XIII) for use in medical therapy or diagnosis. The present invention also provides for the use of the compounds of formula (I)-(XIII) in treating cancer in mammals (e.g., humans), as well inhibiting tumor cell growth in such mammals. The present invention also provides for methods of inhibiting FAS. The methods include contacting FAS with an effective amount of a compound of formula (I)-(XIII). The present invention also provides for methods of inhibiting the TE domain of the FAS. The methods include contacting the thioesterase TE domain of the FAS with an effective amount of a compound of formula (I)-(XIII). The present invention also provides for methods of treating cancer in mammals, as well as methods of inhibiting tumor cell growth in such mammals. The methods include administering a compound of formula (I)-(XIII) to a mammal in need of such treatment.
• Castration-Resistant Prostate Cancer
  申请人：NUtech Ventures

  公开号：US20160310528A1

  公开（公告）日：2016-10-27

  This invention relates to inhibitors of UDP-glucose dehydrogenase, and more particularly to UDP-glucose dehydrogenase inhibitors that are useful in the treatment of prostate cancer. Methods of inhibiting UDP-glucose dehydrogenase and improving the efficacy of additional prostate cancer therapies are also provided.
• [EN] CASTRATION-RESISTANT PROSTATE CANCER<br/>[FR] CANCER DE LA PROSTATE RÉSISTANT À LA CASTRATION
  申请人：NUTECH VENTURES

  公开号：WO2016172545A1

  公开（公告）日：2016-10-27

  This invention relates to inhibitors of UDP-glucose dehydrogenase, and more particularly to UDP-glucose dehydrogenase inhibitors that are useful in the treatment of prostate cancer. Methods of inhibiting UDP-glucose dehydrogenase and improving the efficacy of additional prostate cancer therapies are also provided.