Name: MAC glucuronide phenol-linked SN-38
Rating: 5 (10 reviews)

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HIT ID:HIT212668189
Cas No:2246380-69-6
常用名:MAC glucuronide phenol-linked SN-38
常用名:MAC glucuronide phenol-linked SN-38
IUPAC:(2S,3S,4S,5R,6S)-6-[4-({[({[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy}methyl)(2-methanesulfonylethyl)carbamoyl]oxy}methyl)-2-{2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methylpropanamido]acetamido}phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6S)-6-[4-({[({[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy}methyl)(2-methanesulfonylethyl)carbamoyl]oxy}methyl)-2-{2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methylpropanamido]acetamido}phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:IKQSTTAUHYHYCV-GVAVQZEZSA-N

分子式:C50H54N6O20S
分子量:1091.06
氢键供体数 (HBD):6
氢键受体数 (HBA):19
LogP:-3.1219156
SMILES:CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCN(CCS(C)(=O)=O)C(=O)OCc3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c(NC(=O)CN(C)C(=O)CCN4C(=O)C=CC4=O)c3)cc12 |c:74|
SMILES:CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCN(CCS(C)(=O)=O)C(=O)OCc3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c(NC(=O)CN(C)C(=O)CCN4C(=O)C=CC4=O)c3)cc12 |c:74|

MAC glucuronide phenol-linked SN-38, a pH-sensitive lactone and DNA topoisomerase I inhibitor drug linker, exhibits cytotoxicity in L540cy and Ramos cells, with IC50 values of 113 ng/mL and 67 ng/mL, respectively[1].

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