methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate

• 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: methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate
• 化学式: C₉₈H₁₁₉N₉O₂₄S₂
• 分子量: 1871.2
• InChiKey: FCWMHKXGMJMFLB-CEQBXZHHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.8
• 重原子数：
  133
• 可旋转键数：
  35
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  564
• 氢给体数：
  10
• 氢受体数：
  29

文献信息

• CONJUGATES OF DISORAZOLES AND THEIR DERIVATIVES WITH CELL-BINDING MOLECULES, NOVEL DISORAZOLE DERIVATIVES, PROCESSES OF MANUFACTURING AND USES THEREOF
  申请人：GUENTHER Eckhard

  公开号：US20100323963A1

  公开（公告）日：2010-12-23

  The present invention provides conjugates of disorazoles and their derivatives with cell-binding molecules, such as peptides, proteins, hormones, blood proteins and antibodies. The present invention further provides novel disorazole derivatives and processes of manufacturing such conjugates and disorazole derivatives. These compounds can be used as medicaments for the treatment of physiological and/or pathophysiological conditions in mammals, in particular for the treatment of various tumors.
• US8470776B2
  申请人：——

  公开号：US8470776B2

  公开（公告）日：2013-06-25