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来那替尼

中文名称：(2E)-N-[4-[[3-氯-4-[(吡啶-2-基)甲氧基]苯基]氨基]-3-氰基-7-乙氧基喹啉-6-基]-4-(二甲基氨基)丁-2-烯酰胺

中文别名：来那替尼

英文名称：Neratinib

英文别名：(2E)-N-[4-[[3-chloro-4-[(pyridin-2-yl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;

CAS号： 698387-09-6

分子式：C30H29ClN6O3

分子量：557.0427

外观：淡黄色至黄色结晶性粉末

分子结构：

密度：1.337g/cm3

沸点：756.97°C at 760 mmHg

闪点：411.601°C

蒸汽压：0mmHg at 25°C

溶解性：DMSO：≥3.6mg/mL，水：<1.2mg/mL，乙醇：≥1.8mg/mL

用途及描述：科研试剂，广泛应用于分子生物学，药理学等科研方面。来那替尼是一种口服有效的、不可逆的酪氨销售，也抑制HER2和EGFR

储存条件：-20° C，避光防潮密闭干燥。

注意：我司产品为非无菌包装，若用于细胞培养，请提前做预处理，除去热原细菌，否则会导致染菌。以上数据仅供参考交流之用

The structure of EGFR contains the extracellular domains and transmembrane domains. Among them, the intracellular domain is mainly divided into different parts including juxtamembrane domain, tyrosine kinase domain, and regulatory region domain. The tyrosine kinase domain of EGFR consists of the N-lobe and C-lobe flanking the activation loop and active site cleft. Threonine 790 is the gatekeeper residue of EGFR, which locates at the entrance to a hydrophobic pocket in the back of the ATP binding cleft and thus determines inhibitor specificity in protein kinases. Substitution of threonine 790 with methionine (T790M) causes resistance by steric interference with binding of tyrosine kinase inhibitors.  

The crystal structure reveals the covalent binding of WZ4002 to the ATP-binding cleft of EGFR T790M mutant. The covalent bond is formed between Cys797 and the acrylamide group of WZ4002. Non-covalent interactions also enhance the affinity between WZ4002 and kinase domain. The anilinopyrimidine core of WZ4002 forms a bidentate hydrogen bonding interaction with Met793, and the chlorine substituent on the pyrimidine ring contacts Met790, the mutant gatekeeper residue. Besides, the aniline ring also contacts the α-carbon of Gly796 via a hydrophobic interaction, with its methoxy substituent extending toward Leu792 and Pro794 in the hinge region. Furthermore, the ‘linker’ phenyl ring lies roughly perpendicular to the pyrimidine core, and this orientation juxtaposes the acrylamide with the thiol of Cys797 for covalent bond formation. The interactions determine the potency and relative selectivity of WZ4002 for EGFR T790M. 

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