DMEA-PNU-159682 dichloroacetate | CAS 1799421-49-0

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HIT ID:HIT218849176
Cas No:1799421-49-0
常用名:DMEA-PNU-159682 dichloroacetate
IUPAC:bis(2,2-dichloroacetic acid); 2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-{[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.0^{2,7}]tridecan-4-yl]oxy}-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl N-methyl-N-[2-(methylamino)ethyl]carbamate
IUPAC:bis(2,2-dichloroacetic acid); 2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-{[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.0^{2,7}]tridecan-4-yl]oxy}-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl N-methyl-N-[2-(methylamino)ethyl]carbamate
InChI key:QKHFWHVFMDBPQW-YWAILISVSA-N

分子式:C41H49Cl4N3O18
分子量:1013.65
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:OC(=O)C(Cl)Cl.OC(=O)C(Cl)Cl.[H][C@]12O[C@]3([H])[C@H](C)O[C@H](C[C@]3([H])N1CCO[C@@H]2OC)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)COC(=O)N(C)CCNC
SMILES:OC(=O)C(Cl)Cl.OC(=O)C(Cl)Cl.[H][C@]12O[C@]3([H])[C@H](C)O[C@H](C[C@]3([H])N1CCO[C@@H]2OC)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)COC(=O)N(C)CCNC

DMEA-PNU-159682 (molecule D12) dichloroacetate, 作为一种ADC细胞毒素分子，由肝微粒体的新霉素代谢产物 (MMDX) 与高效的ADC细胞毒素PNU-159682组成。

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