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252917-06-9 分子结构
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6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile

ChemBase编号:72600
分子式:C22H18Cl2N8
平均质量:465.33792
单一同位素质量:464.10314798
SMILES和InChIs

SMILES:
n1cc(c(nc1NCCNc1ccc(cn1)C#N)c1ccc(cc1Cl)Cl)c1[nH]cc(n1)C
Canonical SMILES:
N#Cc1ccc(nc1)NCCNc1ncc(c(n1)c1ccc(cc1Cl)Cl)c1[nH]cc(n1)C
InChI:
InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
InChIKey:
AQGNHMOJWBZFQQ-UHFFFAOYSA-N

引用这个纪录

CBID:72600 http://www.chembase.cn/molecule-72600.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-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile
IUPAC传统名
6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile
别名
CHIR-99021
CAS号
252917-06-9
PubChem SID
162037525
PubChem CID
9956119

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
S1263 external link 加入购物车 请登录
数据来源 数据ID
PubChem 9956119 external link

理论计算性质

理论计算性质

JChem
Acid pKa 13.594071  质子受体
质子供体 LogD (pH = 5.5) 3.5425742 
LogD (pH = 7.4) 3.9773595  Log P 3.9875154 
摩尔折射率 138.0448 cm3 极化性 48.580708 Å3
极化表面积 115.2 Å2 可自由旋转的化学键
里宾斯基五规则 true 

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
作用靶点
GSK-3 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 -  S1263 external link
Research Area
Description Cancer
Protocol
Kinase Assay [1]
Cell-free kinase assays Polypropylene 96-well plates are filled with 300 μL/well buffer (50 mM tris HCl, 10 mM MgCl2, 1 mM EGTA, 1 mM dithiothreitol, 25 mM β-glycerophosphate, 1 mM NaF, 0.01% BSA, pH 7.5) containing 27 nM GSK-3α or 29 nM GSK-3β, and 0.5 μM biotin-CREB peptide substrate. Various concentrations of CHIR-99021 are added in 3.5 μL of DMSO, followed by 50 μL of ATP stock to yield a final concentration of 1 μM ATP in all cell-free assays. After incubation, triplicate 100-μL aliquots are transferred to Combiplate eight plates containing 100 μL/well 50 μM ATP and 20 mM EDTA. After 1 hour, the wells are rinsed five times with PBS, filled with 200 μL of scintillation fluid, sealed, left 30 minutes, and counted in a scintillation counter. All steps are performed at room temperature.
Cell Assay [3]
Cell Lines INS-1E
Concentrations Dissolved in DMSO, final concentrations ~ 20 μM
Incubation Time 1, or 4 days
Methods Cells are maintained for 24 hours in starvation medium (culture medium with only 5 mM glucose, 1% fetal calf serum). Then cells are exposed to various concentrations of CHIR-99021 for 1, or 4 days. Cell number is measured by staining of cellular DNA with CyQuant dye, which becomes fluorescent when bound to DNA. Fluorescence is measured after 30 minutes of incubation using the FLUOstar Optima reader. Cell replication is determined by BrdUrd incorporation. BrdUrd labeling solution is added to the medium for the last 4 hours before the cells are fixed using FixDenat solution and incubated with monoclonal anti-BrdUrd-POD antibodies. After substrate solution is added to each well, the light emission is measured in a microplate luminometer using the Analyst HT detection system.
Animal Study [1]
Animal Models Female db/db mice or male ZDF rats with type 2 diabetes
Formulation Formulated as solutions in 20 mM citrate-buffered 15% Captisol or as fine suspensions in 0.5% carboxymethylcellulose.
Doses ~48 mg/kg
Administration Orally
References
[1] Ring DB, et al. Diabetes, 2003, 52(3), 588-595.
[2] Bennett CN, et al. J Biol Chem, 2002, 277(34), 30998-31004.
[3] Mussmann R, et al. J Biol Chem, 2007, 282(16), 12030-12037.
[4] Trowbridge JJ, et al. Nat Med, 2006, 12(1), 89-98.

参考文献

参考文献

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专利

专利

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