[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 蒽环类药物
• 英文名称: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate
• 化学式: C₆₁H₇₂N₆O₂₁
• 分子量: 1225.2
• InChiKey: XYPBODWOQVMOGG-ICEURJPKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  88
• 可旋转键数：
  26
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  394
• 氢给体数：
  9
• 氢受体数：
  22

文献信息

• NEMORUBICIN METABOLITE AND ANALOG REAGENTS, ANTIBODY-DRUG CONJUGATES AND METHODS
  申请人：GENENTECH, INC.

  公开号：US20140227299A1

  公开（公告）日：2014-08-14

  The present invention relates to antibody-drug conjugate compounds of Formula I: Ab-(L-D) p I where one or more nemorubicin metabolite or analog drug moieties (D) are covalently attached by a linker (L) to an antibody (Ab) which binds to one or more tumor-associated antigens or cell-surface receptors. These compounds may be useful in methods of diagnosis or treatment of cancer, and other diseases and disorders.