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HIT218849274
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HIT218849274
  • HIT ID:HIT218849274
  • Cas No:2923885-49-6
  • 常用名:DMBA-SIL-Mal-MMAE
  • IUPAC:[4-({[(3,5-dimethoxyphenyl)methoxy]carbonyl}amino)phenyl]({[14-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3,6,9,12-tetraoxatetradecan-1-yl]carbamoyl})methyl N-[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]-N-methylcarbamate
    IUPAC:[4-({[(3,5-dimethoxyphenyl)methoxy]carbonyl}amino)phenyl]({[14-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3,6,9,12-tetraoxatetradecan-1-yl]carbamoyl})methyl N-[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]-N-methylcarbamate
  • InChI key:IGHYBHNHFJOJQG-JMCFHNEYSA-N
  • 分子式:C72H106N8O20
  • 分子量:1403.676
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C(=O)NCCOCCOCCOCCOCCN1C(=O)C=CC1=O)c1ccc(NC(=O)OCc2cc(OC)cc(OC)c2)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1
    SMILES:[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C(=O)NCCOCCOCCOCCOCCN1C(=O)C=CC1=O)c1ccc(NC(=O)OCc2cc(OC)cc(OC)c2)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1
  • DMBA-SIL-Mal-MMAE为一种细胞毒素连接物,适用于构建具备强效抗肿瘤效果的抗体药物复合物 (ADC)。该连接物利用单甲基奥利斯塔汀E(MMAE,一种微管动力学抑制剂)与DMBA-SIL-Mal之间的结合来实现。
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