Name: L1BC8
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219600889
Cas No:2417370-68-2
常用名:L1BC8
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(1-{[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}cyclobutyl)formamido]pentanamido]phenyl}methyl N-[3-(2-{[8-(3,5-difluoropyridin-2-yl)-4-(methanesulfonylmethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]formamido}ethoxy)-5-[2-({[(2S)-1-[(2S,4R)-4-hydroxy-2-({[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}carbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}methoxy)ethyl]phenyl]carbamate
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(1-{[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}cyclobutyl)formamido]pentanamido]phenyl}methyl N-[3-(2-{[8-(3,5-difluoropyridin-2-yl)-4-(methanesulfonylmethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]formamido}ethoxy)-5-[2-({[(2S)-1-[(2S,4R)-4-hydroxy-2-({[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}carbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}methoxy)ethyl]phenyl]carbamate
InChI key:QLICKLWRUHDJHI-PXYLJKOWSA-N

分子式:C86H98F2N16O18S2
分子量:1745.94
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C4(CCC4)C(=O)NCCCCCN4C(=O)C=CC4=O)cc3)cc(OCCNC(=O)c3cc4N(Cc5c[nH]c6c5c(cn(C)c6=O)-c4cc3CS(C)(=O)=O)c3ncc(F)cc3F)c2)C(C)(C)C)cc1
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C4(CCC4)C(=O)NCCCCCN4C(=O)C=CC4=O)cc3)cc(OCCNC(=O)c3cc4N(Cc5c[nH]c6c5c(cn(C)c6=O)-c4cc3CS(C)(=O)=O)c3ncc(F)cc3F)c2)C(C)(C)C)cc1

L1BC8（compound 13a）是BRD4的PROTAC降解剂，展现了抗癌特性。L1BC8同时作为ADC中的药物-连接体偶联物（drug-linker conjugate for ADC），适用于ADC的合成操作。生成的BRD4降解剂抗体偶联物在细胞实验中显示出显著的抗原依赖性BRD4降解和抗增殖效应。

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