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HIT219474184
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HIT219474184
  • HIT ID:HIT219474184
  • Cas No:2414254-52-5
  • 常用名:MC-Gly-Gly-Phe-Gly-(S)-Cyclopropane-Exatecan
    常用名:MC-Gly-Gly-Phe-Gly-(S)-Cyclopropane-Exatecan
  • IUPAC:N-{[({[(1S)-1-{[({[(S)-cyclopropyl({[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]carbamoyl})methoxy]methyl}carbamoyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]methyl}-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamide
    IUPAC:N-{[({[(1S)-1-{[({[(S)-cyclopropyl({[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]carbamoyl})methoxy]methyl}carbamoyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]methyl}-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamide
  • InChI key:WKCCHLIWLNJSMH-DVXRIDOZSA-N
  • 分子式:C55H60FN9O13
  • 分子量:1074.133
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)[C@@H](OCNC(=O)CNC(=O)[C@H](Cc6ccccc6)NC(=O)CNC(=O)CNC(=O)CCCCCN6C(=O)C=CC6=O)C6CC6)c(c3Cn1c2=O)c45
    SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)[C@@H](OCNC(=O)CNC(=O)[C@H](Cc6ccccc6)NC(=O)CNC(=O)CNC(=O)CCCCCN6C(=O)C=CC6=O)C6CC6)c(c3Cn1c2=O)c45
  • MC-Gly-Gly-Phe-Gly-(R)-Cyclopropane-Exatecan 是抗体偶联活性分子的一部分 (drug-linker conjugate for ADC),包含 Exatecan 。Exatecan 是一种 DNA 拓扑异构酶 I (Topoisomerase I) 抑制剂 (IC50=2.2 μM)。
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