1-(3,5-diiodo-4-(4-methoxy-3-nitrophenoxy)phenyl)ethanone | 1012035-43-6

• 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: 1-(3,5-diiodo-4-(4-methoxy-3-nitrophenoxy)phenyl)ethanone
• 英文别名: 1-[3,5-Diiodo-4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
• CAS: 1012035-43-6
• 化学式: C₁₅H₁₁I₂NO₅
• 分子量: 539.065
• InChiKey: ULFAODPLYAOSNN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  81.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(3,5-diiodo-4-(4-methoxy-3-nitrophenoxy)phenyl)ethanone 在 盐酸 、 tin(ll) chloride 作用下， 以 乙醇 、 水 为溶剂， 反应 7.0h， 生成 1-(4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl)ethanone hydrochloride
  参考文献：
  名称：

  WO2008/30892

  摘要：

  公开号：
• 作为产物：
  描述：

  3,5-Diiod-4-p-methoxyphenoxy-acetophenon 在 硫酸 、 硝酸 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 0.5h， 生成 1-(3,5-diiodo-4-(4-methoxy-3-nitrophenoxy)phenyl)ethanone
  参考文献：
  名称：

  WO2008/30892

  摘要：

  公开号：

文献信息

• DRUG DESIGN FOR TUBULIN INHIBITORS, COMPOSITIONS, AND METHODS OF TREATMENT THEREOF
  申请人：Ossovskaya Valeria

  公开号：US20080076737A1

  公开（公告）日：2008-03-27

  The present invention relates to a computer-assisted method of a designing of a tubulin inhibitor comprising: a) determining an interaction between a tubulin protein and a chemical known to bind the tubulin protein by evaluating a binding of the tubulin protein to the chemical known to bind the tubulin protein; b) based on the interaction, designing a candidate tubulin inhibitor; c) determining an interaction between the tubulin protein and the candidate tubulin inhibitor by evaluating a binding of the tubulin protein to the candidate tubulin inhibitor; and d) concluding that the candidate tubulin inhibitor inhibits the tubulin protein wherein the conclusion is based on the interaction of step c). The invention also provides compositions and methods of treatment of diseases with the candidate tubulin inhibitors.
• Drug design for tubulin inhibitors, compositions, and methods of treatment thereof
  申请人：Ossovskaya Valeria

  公开号：US20090291924A1

  公开（公告）日：2009-11-26

  The present invention relates to a computer-assisted method of a designing of a tubulin inhibitor comprising: a) determining an interaction between a tubulin protein and a chemical known to bind the tubulin protein by evaluating a binding of the tubulin protein to the chemical known to bind the tubulin protein; b) based on the interaction, designing a candidate tubulin inhibitor; c) determining an interaction between the tubulin protein and the candidate tubulin inhibitor by evaluating a binding of the tubulin protein to the candidate tubulin inhibitor; and d) concluding that the candidate tubulin inhibitor inhibits the tubulin protein wherein the conclusion is based on the interaction of step c). The invention also provides compositions and methods of treatment of diseases with the candidate tubulin inhibitors.
• US7538252B2
  申请人：——

  公开号：US7538252B2

  公开（公告）日：2009-05-26
• [EN] DRUG DESIGN FOR TUBULIN INHIBITORS, COMPOSITIONS, AND METHODS OF TREATMENT THEREOF<br/>[FR] CONCEPT DE MÉDICAMENT POUR INHIBITEURS DE TUBULINE, COMPOSITIONS ET PROCÉDÉS DE TRAITEMENT
  申请人：BIPAR SCIENCES INC

  公开号：WO2008030892A2

  公开（公告）日：2008-03-13

  [EN] The present invention relates to a computer-assisted method of a designing of a tubulin inhibitor comprising: a) determining an interaction between a tubulin protein and a chemical known to bind the tubulin protein by evaluating a binding of the tubulin protein to the chemical known to bind the tubulin protein; b) based on the interaction, designing a candidate tubulin inhibitor; c) determining an interaction between the tubulin protein and the candidate tubulin inhibitor by evaluating a binding of the tubulin protein to the candidate tubulin inhibitor; and d) concluding that the candidate tubulin inhibitor inhibits the tubulin protein wherein the conclusion is based on the interaction of step c). The invention also provides compositions and methods of treatment of diseases with the candidate tubulin inhibitors.
  [FR] La présente invention concerne un procédé assisté par ordinateur de conception d'un inhibiteur de tubuline comprenant : a) la détermination d'une interaction entre une protéine tubuline et un produit chimique connu comme se liant à la protéine tubuline en évaluant une liaison de la protéine tubuline au produit chimique connu comme se liant à la protéine tubuline ; b) selon l'interaction, la conception d'un inhibiteur de tubuline candidat ; c) la détermination d'une interaction entre la protéine tubuline et l'inhibiteur de tubuline candidat en évaluant une liaison entre la protéine tubuline et l'inhibiteur de tubuline candidat ; et d) la conclusion que l'inhibiteur de tubuline candidat inhibe la protéine PARP, ladite conclusion étant fondée sur l'interaction de l'étape c). L'invention concerne également des compositions et des procédés de traitement de maladies avec les inhibiteurs de tubuline candidats.