methyl (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-36-[(Z)-N'-hydroxycarbamimidoyl]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-18-carboxylate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methyl (12S,15S,18S,30S,33S,36S)-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-36-[(Z)-N'-hydroxycarbamimidoyl]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),5,20,22,26(43),27,38(42),39,44-decaene-18-carboxylate
• 化学式: C₉₁H₁₁₈N₁₈O₁₇
• 分子量: 1736.0
• InChiKey: NIVOHDDASPKWHW-JWNOZAGRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.6
• 重原子数：
  126
• 可旋转键数：
  24
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  439
• 氢给体数：
  8
• 氢受体数：
  22

文献信息

• [EN] MACROCYCLIC COMPOUNDS FOR INHIBITION OF INHIBITORS OF APOPTOSIS<br/>[FR] COMPOSÉS MACROCYCLIQUES POUR L'INHIBITION D'INHIBITEURS DE L'APOPTOSE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014074665A1

  公开（公告）日：2014-05-15

  There are disclosed compounds that modulate the activity of inhibitors of apoptosis (IAPs), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders and disorders of dysregulated apoptosis, such as cancer, utilizing the compounds of the invention.