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1214265-57-2 分子结构
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N-{3-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)sulfanyl]phenyl}prop-2-enamide

ChemBase编号:72562
分子式:C24H25ClN6OS
平均质量:481.0129
单一同位素质量:480.14990813
SMILES和InChIs

SMILES:
c1(ccc(cc1)Nc1ncc(c(n1)Sc1cc(ccc1)NC(=O)C=C)Cl)N1CCN(CC1)C
Canonical SMILES:
C=CC(=O)Nc1cccc(c1)Sc1nc(ncc1Cl)Nc1ccc(cc1)N1CCN(CC1)C
InChI:
InChI=1S/C24H25ClN6OS/c1-3-22(32)27-18-5-4-6-20(15-18)33-23-21(25)16-26-24(29-23)28-17-7-9-19(10-8-17)31-13-11-30(2)12-14-31/h3-10,15-16H,1,11-14H2,2H3,(H,27,32)(H,26,28,29)
InChIKey:
KIISCIGBPUVZBF-UHFFFAOYSA-N

引用这个纪录

CBID:72562 http://www.chembase.cn/molecule-72562.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
N-{3-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)sulfanyl]phenyl}prop-2-enamide
IUPAC传统名
N-{3-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)sulfanyl]phenyl}prop-2-enamide
别名
WZ8040
CAS号
1214265-57-2
PubChem SID
162037487
PubChem CID
44607531

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Selleck Chemicals
S1179 external link 加入购物车 请登录
数据来源 数据ID
PubChem 44607531 external link

理论计算性质

理论计算性质

JChem
Acid pKa 14.157683  质子受体
质子供体 LogD (pH = 5.5) 3.0823963 
LogD (pH = 7.4) 4.8407826  Log P 5.5048656 
摩尔折射率 138.9463 cm3 极化性 51.435608 Å3
极化表面积 73.39 Å2 可自由旋转的化学键
里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
DMSO expand 查看数据来源
保存条件
-20°C expand 查看数据来源
作用靶点
EGFR expand 查看数据来源
成盐信息
Free Base expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals
Selleck Chemicals -  S1179 external link
Research Area
Description Cancer
Biological Activity
Description WZ8040 is a novel mutant-selective irreversible EGFRT790M inhibitor.
Targets EGFR T790M
IC50
In Vitro WZ8040 is 30- to 100-fold more potent against EGFR T790M, and up to 100-fold less potent against wild-type EGFR, than quinazoline-based EGFR inhibitors such as CL-387785 and HKI-272. WZ8040 treatment potently inhibits the growth of HCC827 (EGFR Del E746_A750), PC9 (EGFR Del E746_A750), H3255 (EGFR L858R), H1975 (EGFR L858R/T790M), and PC9 GR (EGFR Del E746_A750/T790M) with IC50 of 1 nM, 6 nM, 66 nM, 9 nM, and 8 nM, respectively. WZ8040 weakly inhibits the growth of HCC827 GR (EGFR E746_A750/MET amp), H1819 (ERBB2 amp), Calu-3 (ERBB2 amp), H1781 (ERBB2 Ins G776V, C), and HN11 (EGFR & ERBB2 WT) with IC50 of >3.3 μM, 738 nM, 915 nM, 744 nM, and 1.82 μM, respectively. WZ8040 is not toxic up to 10 μM against A549 (KRAS mutant) or H3122 (EML4-ALK) cells. [1]
In Vivo
Clinical Trials
Features Inhibits EGFRT790M mutation but not wild-type EGFR.
Protocol
Cell Assay [1]
Cell Lines HCC827, H3255, HCC827 GR, H1975, PC9, PC9 GR, Calu-3, H1819, and Ba/F3
Concentrations Dissolved in DMSO, final concentrations ~10 μM
Incubation Time 72 hours
Methods Cells are exposed to increasing concentrations of WZ8040 for 72 hours. Growth is assessed using the MTS survival assay.
References
[1] Zhou W, et al. Nature, 2009, 462(7276), 1070-1074.

参考文献

参考文献

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专利

专利

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