Name: CPI1
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT219251042
Cas No:
常用名:CPI1
IUPAC:(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,45S,48S,51R)-15,48-dibenzyl-18-(2-carbamoylethyl)-39-(carbamoylmethyl)-21-(2-carboxyethyl)-12-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-24,27,51-tris[(4-hydroxyphenyl)methyl]-33-[(1H-imidazol-4-yl)methyl]-30,45-bis[(1H-indol-3-yl)methyl]-36-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-heptadecaazacyclotetrapentacontane-3-carboxylic acid
IUPAC:(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,45S,48S,51R)-15,48-dibenzyl-18-(2-carbamoylethyl)-39-(carbamoylmethyl)-21-(2-carboxyethyl)-12-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-24,27,51-tris[(4-hydroxyphenyl)methyl]-33-[(1H-imidazol-4-yl)methyl]-30,45-bis[(1H-indol-3-yl)methyl]-36-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-heptadecaazacyclotetrapentacontane-3-carboxylic acid
InChI key:VKDWYSICSHFUSA-OWOSNWKNSA-N

分子式:C111H131N23O30S
分子量:2299.46
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)[C@@H](C)O)C(O)=O
SMILES:CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)[C@@H](C)O)C(O)=O

CPI1 是一种高效且特异性强的多药耐药蛋白 1 (MRP1) 抑制剂，对 MRP1 的抑制活性具有纳摩尔量级 (Ki: 100 nM)，而对 P-糖蛋白 (Pgp) 的抑制作用则不显著。CPI1 通过与 LTC4 竞争，在相同结合位点上抑制 MRP1 的 ATP 水解和底物转运。CPI1 可用于研究药物递送与癌症化疗耐药性。

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