4,5-dihydro-11-O-demethyl-15-demethoxy-18,21-didehydro-21-deoxomacbecin-18-phosphate | 1050335-00-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 4,5-dihydro-11-O-demethyl-15-demethoxy-18,21-didehydro-21-deoxomacbecin-18-phosphate
• 英文别名: [(4E,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-20-phosphonooxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• CAS: 1050335-00-6
• 化学式: C₂₈H₄₃N₂O₉P
• 分子量: 582.631
• InChiKey: YFCNTMJEQGHNLA-HZZPTFRUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  40
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  178
• 氢给体数：
  5
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  7-O-carbamoylpre-macbecin 在 三乙胺 、 三氯氧磷 、 水 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 4,5-dihydro-11-O-demethyl-15-demethoxy-18,21-didehydro-21-deoxomacbecin-18-phosphate
  参考文献：
  名称：

  WO2008/104812

  摘要：

  公开号：

文献信息

• C21-Deoxy Ansamycin Derivatives as Antitumor Agents
  申请人：Moss Steven

  公开号：US20100210597A1

  公开（公告）日：2010-08-19

  According to the invention there are provided derivatives of a C21-deoxy ansamycin or salt thereof which contain a 1-hydroxyphenyl moiety bearing at position 3 an aminocarboxy substituent, in which position 5 and the aminocarboxy substituent at position 3 are connected by an aliphatic chain of varying length characterised in that the 1-hydroxy position of the phenyl ring is derivatised by an aminoalkyleneaminocarbonyl group, which alkylene group (which may optionally be substituted by alkyl groups) has a chain length of 2 or 3 carbon atoms, a phosphoric acid, or a phosphoric acid ester (such as an alkyl ester) group, or a salt thereof, and which derivatising group increases the water solubility and/or the bioavailability of the parent molecule. Such compounds are useful in therapy eg in the treatment of cancer and B-cell malignancies.
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS
  申请人：BIOTICA TECH LTD

  公开号：WO2008104812A2

  公开（公告）日：2008-09-04

  [EN] According to the invention there are provided derivatives of a C21-deoxy ansamycin or salt thereof which contain a 1-hydroxyphenyl moiety bearing at position 3 an aminocarboxy substituent, in which position 5 and the aminocarboxy substituent at position 3 are connected by an aliphatic chain of varying length characterised in that the 1-hydroxy position of the phenyl ring is derivatised by an aminoalkyleneaminocarbonyl group, which alkylene group (which may optionally be substituted by alkyl groups) has a chain length of 2 or 3 carbon atoms, a phosphoric acid, or a phosphoric acid ester (such as an alkyl ester) group, or a salt thereof, and which derivatising group increases the water solubility and/or the bioavailability of the parent molecule. Such compounds are useful in therapy eg in the treatment of cancer and B-cell malignancies.
  [FR] L'invention concerne des dérivés d'une C21-désoxy ansamycine ou d'un sel de cette dernière, contenant une fraction 1-hydroxyphényle portant en position 3 un substituant aminocarboxy, la position 5 et le substituant aminocarboxy en position 3 étant reliés par une chaîne aliphatique à longueur variable. Selon l'invention, un dérivé de la position 1-hydroxy du cycle phénylique est obtenu avec un groupe aminoalkylèneaminocarbonyle, le groupe alkylène (qui peut être éventuellement substitué par des groupes alkyle) présentant une longueur de chaîne de 2 ou 3 atomes de carbone, un acide phosphorique ou un groupe ester d'acide phosphorique (p. ex. un ester alkylique) ou un sel associé et le groupe de dérivation augmentant l'hydrosolubilité et/ou la biodisponibilité de la molécule parent. De tels composés sont utiles en thérapie, p. ex., dans le traitement du cancer et de malignités de cellules B.
• WO2008/104812
  申请人：——

  公开号：——

  公开（公告）日：——