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937265-83-3 分子结构
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6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)-N-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazolin-4-amine

ChemBase编号:73302
分子式:C29H27N7O4S
平均质量:569.63418
单一同位素质量:569.18452338
SMILES和InChIs

SMILES:
n1cnc(c2cc(ccc12)c1oc(cc1)CNCCS(=O)(=O)C)Nc1cc(c(cc1)Oc1cc2n(cc1)ncn2)C
Canonical SMILES:
Cc1cc(ccc1Oc1ccn2c(c1)ncn2)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C
InChI:
InChI=1S/C29H27N7O4S/c1-19-13-21(4-7-26(19)39-22-9-11-36-28(15-22)32-18-34-36)35-29-24-14-20(3-6-25(24)31-17-33-29)27-8-5-23(40-27)16-30-10-12-41(2,37)38/h3-9,11,13-15,17-18,30H,10,12,16H2,1-2H3,(H,31,33,35)
InChIKey:
QVMNYGOVNWWFKF-UHFFFAOYSA-N

引用这个纪录

CBID:73302 http://www.chembase.cn/molecule-73302.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
6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)-N-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazolin-4-amine
IUPAC传统名
6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)-N-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazolin-4-amine
别名
6-[5-[[[2-(Methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-quinazolinamine
ARRY 380
Arry-380
CAS号
937265-83-3
PubChem SID
162038222
PubChem CID
42598643

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
PubChem 42598643 external link

理论计算性质

理论计算性质

JChem
Acid pKa 16.262888  质子受体
质子供体 LogD (pH = 5.5) 1.8223251 
LogD (pH = 7.4) 3.3167272  Log P 3.5302303 
摩尔折射率 166.2959 cm3 极化性 61.813393 Å3
极化表面积 136.54 Å2 可自由旋转的化学键 10 
里宾斯基五规则 false 

分子性质

分子性质

安全信息 药理学性质 产品相关信息 生物活性(PubChem)
保存条件
-20°C expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
作用靶点
HER2 expand 查看数据来源
成盐信息
Free Base expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals TRC TRC
Selleck Chemicals -  S2752 external link
Research Area
Description Solid tumours , Breast cancer
Biological Activity
Description ARRY-380 is a potent and selective HER2 inhibitor with IC50 of 8 nM.
Targets HER2 p95-HER2
IC50 8 nM 7 nM [1]
In Vitro ARRY-380 is equipotent against truncated p95-HER2 with IC50 of 7 nM. [1] However, ARRY-380 suppresses EGFR with IC50 of 4 μM. ARRY-380 is about 500-fold selective for HER2 versus EGFR. [1]
In Vivo ARRY-380 significantly prevents the growth of tumor in multiple HER2-dependent tumor xenograft models and displays additive activity in combination with standard-of-care agents. [1]
Clinical Trials ARRY-380 is in a phase I clinical trial for the treatment of breast cancer.
Features
References
[1] Moulder SL, et al. Molecular Cancer Therapeutics. 2011, 10(11), Abstracts #143.
Toronto Research Chemicals -  A774000 external link
ARRY-380 is an orally bioavailable inhibitor of the human epidermal growth factor receptor tyrosine kinase ErbB-2.

参考文献

参考文献

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专利

专利

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