Name: CL2E-SN38
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT217583613
Cas No:1639139-65-3
常用名:CL2E-SN38
IUPAC:(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),2,4,6,8,10,15(20)-heptaen-7-yl N-(2-{[({4-[(2S)-6-amino-2-[(2S)-2-(2-{[(26-{4-[({4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexyl}formamido)methyl]-1H-1,2,3-triazol-1-yl}-3,6,9,12,15,18,21,24-octaoxahexacosan-1-yl)carbamoyl]methoxy}acetamido)-3-phenylpropanamido]hexanamido]phenyl}methoxy)carbonyl](methyl)amino}ethyl)-N-methylcarbamate
IUPAC:(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),2,4,6,8,10,15(20)-heptaen-7-yl N-(2-{[({4-[(2S)-6-amino-2-[(2S)-2-(2-{[(26-{4-[({4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexyl}formamido)methyl]-1H-1,2,3-triazol-1-yl}-3,6,9,12,15,18,21,24-octaoxahexacosan-1-yl)carbamoyl]methoxy}acetamido)-3-phenylpropanamido]hexanamido]phenyl}methoxy)carbonyl](methyl)amino}ethyl)-N-methylcarbamate
InChI key:DBJJGJOYBNMURS-RCFWRKKNSA-N

分子式:C87H116N14O24
分子量:1741.959
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CNC(=O)C5CCC(CN6C(=O)C=CC6=O)CC5)nn4)cc3)cc12
SMILES:CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CNC(=O)C5CCC(CN6C(=O)C=CC6=O)CC5)nn4)cc3)cc12

CL2E-SN-38为结构稳定的抗体与SN-38偶联物，属于抗体药物偶联物(ADC)。SN-38作为Irinotecan在喜树碱中的活性代谢产物，充当拓扑异构酶I抑制剂。

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