2-[(3S,6R)-6-{[(5R,7R,9R,10S)-2-{(3'S,5'R)-5'-[(2S,3S,5R,6S)-6-羟基-3,5,6-三甲基四氢-2H-吡喃-2-基]-2,3'-二甲基八氢-2,2'-联呋喃-5-基}-9-甲氧基-2,4,10-三甲基-1,6-二氧杂螺[4.5]癸-7-基]甲基}-3-甲基四氢-2H-吡喃-2-基]丙酸 | 31357-58-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-[(3S,6R)-6-{[(5R,7R,9R,10S)-2-{(3'S,5'R)-5'-[(2S,3S,5R,6S)-6-羟基-3,5,6-三甲基四氢-2H-吡喃-2-基]-2,3'-二甲基八氢-2,2'-联呋喃-5-基}-9-甲氧基-2,4,10-三甲基-1,6-二氧杂螺[4.5]癸-7-基]甲基}-3-甲基四氢-2H-吡喃-2-基]丙酸
• 英文名称: Grisorixin
• 英文别名: 2-[(3S,6R)-6-[[(5R,6R,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid
• CAS: 31357-58-1
• 化学式: C₄₀H₆₈O₁₀
• 分子量: 709.0
• InChiKey: ZITSQIZMRMDQLE-RHQSYKMPSA-N

物化性质

• 沸点：
  749.6±60.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  50
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.97
• 拓扑面积：
  122
• 氢给体数：
  2
• 氢受体数：
  10

文献信息

• CANCER TREATMENT BY SIMULTANEOUS TARGETING ENERGY METABOLISM AND INTRACELLULAR PH
  申请人：Deutsches Krebsforschungszentrum

  公开号：EP3471713A1

  公开（公告）日：2019-04-24
• Cancer Treatment by Simultaneous Targeting Energy Metabolism and Intracellular pH
  申请人：Deutsches Krebsforschungszentrum

  公开号：US20190321311A1

  公开（公告）日：2019-10-24

  The present invention relates to an inhibitor of mitochondrial respiration for use in treatment of cancer with a proton ionophore and relates to a proton ionophore for use in treatment of cancer with an inhibitor of mitochondrial respiration. The present invention further relates to a combined preparation for simultaneous, separate or sequential use comprising (i) an inhibitor of mitochondrial respiration and (ii) a proton ionophore, to said combined preparation for use in treatment of cancer, and to kits and methods related thereto.
• [EN] CANCER TREATMENT BY SIMULTANEOUS TARGETING ENERGY METABOLISM AND INTRACELLULAR PH<br/>[FR] TRAITEMENT DU CANCER PAR CIBLAGE SIMULTANÉ DU MÉTABOLISME ÉNERGÉTIQUE ET DU PH INTRACELLULAIRE
  申请人：DEUTSCHES KREBSFORSCH

  公开号：WO2017216257A1

  公开（公告）日：2017-12-21

  The present invention relates to an inhibitor of mitochondrial respiration for use in treatment of cancer with a proton ionophore and relates to a proton ionophore for use in treatment of cancer with an inhibitor of mitochondrial respiration. The present invention further relates to a combined preparation for simultaneous, separate or sequential use comprising (i) an inhibitor of mitochondrial respiration and (ii) a proton ionophore, to said combined preparation for use in treatment of cancer, and to kits and methods related thereto.
• [EN] COMBINATION TREATMENT OF CANCER TARGETING ENERGY METABOLISM AND INTRACELLULAR PH<br/>[FR] TRAITEMENT COMBINÉ CONTRE LE CANCER CIBLANT LE MÉTABOLISME ÉNERGÉTIQUE ET LE PH INTRACELLULAIRE
  申请人：DEUTSCHES KREBSFORSCH

  公开号：WO2020234454A1

  公开（公告）日：2020-11-26

  The present invention relates to a compound causing a decrease of intracellular pH for use in treatment of cancer with an inhibitor of mitochondrial respiration and a proton ionophore; to a proton ionophore for use in treatment of cancer with an inhibitor of mitochondrial respiration and a compound causing a decrease of intracellular pH; and to an inhibitor of mitochondrial respiration for use in treatment of cancer with a proton ionophore and a compound causing a decrease of intracellular pH. The present invention also relates to a combined preparation for simultaneous, separate or sequential use comprising (i) a compound causing a decrease of intracellular pH, (ii) an inhibitor of mitochondrial respiration, and (iii) a proton ionophore, and to a method for determining whether a subject suffering from cancer is susceptible to a combined treatment comprising administration of a compound causing a decrease of intracellular pH, an inhibitor of mitochondrial respiration, and a proton ionophore related thereto.