H2505525计算溶液所需的质量、体积或浓度。
| 活性类型 | Relation | Activity value | Units | Action Type | 期刊 | PubMed Id | doi | Assay Aladdin ID |
|---|
PDK4-IN-1 hydrochloride
有货
为什么选择此级别
Moligand™ 级 提供 ≥99% 纯度，适用于对基线干扰要求严格的色谱和分析工作流程。
储存与运输
2-8°C储存,干燥。低温运输 。请查阅批次 COA 获取详细规格。
质量文档
SDS、COA、产品数据表及规格说明书均可下载。可通过批号查询获取批次 COA。
文献证明
在色谱分析、有机合成和交叉偶联反应领域已被 0 篇同行评审文献引用。
概述
PDK4-IN-1 hydrochloride is an anthraquinone derivative and a potent and orally active pyruvate dehydrogenase kinase 4 (PDK4) inhibitor with an IC 50 value of 84 nM. PDK4-IN-1 hydrochloride potently represses cellular transformation and cellular proliferation and induces apoptosis . PDK4-IN-1 hydrochloride has antidiabetic, anticancer and anti-allergic activity
In Vitro
PDK4-IN-1 (Compound 8c; 50 μM; 0-72 hours; HCT116 and RKO cells) treatment significantly impedes the proliferation of human colon cancer cell lines, HCT116 and RKO. The colony formation efficiency in HCT116 and RKO cells Is significantly reduced after treatment of PDK4-IN-1. PDK4-IN-1 (Compound 8c; 10-50 μM; 24 hours; HCT116 and RKO cells) treatment dose-dependently increased apoptosis. PDK4-IN-1 (Compound 8c; 10 μM; 24 hours; HEK293T cells) treatment inhibits phosphorylation of Ser 232 , Ser 293 , and Ser 300 of PDHE1α. 10 μM of PDK4-IN-1 (Compound 8c) significantly increases p-Akt in AML12 cells. PDK4-IN-1 (compound 8c)-induced phosphorylation of p53 on serine 15 is a dose-dependent response in both HCT116 and RKO cells. PDK4-IN-1 decreases the expression of BCL-xL and increases the expression of BAX. Cleavage of PARP1 and caspase 3 are increased by PDK4-IN-1. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Viability AssayCell Line: HCT116 and RKO cells Concentration: 50 μM Incubation Time: 0 hour, 24 hours, 48 hours, 72hours Result: Significantly impeded the proliferation of human colon cancer cell lines, HCT116 and RKO. Apoptosis AnalysisCell Line: HCT116 and RKO cells Concentration: 10 μM, 25 μM, 50 μM Incubation Time: 24 hours Result: Dose-dependently increased apoptosis. Western Blot AnalysisCell Line: HEK293T human embryonic kidney cells Concentration: 10 μM Incubation Time: 24 hours Result: Inhibited phosphorylation of Ser 232 , Ser 293 , and Ser 300 of PDHE1α.
In Vivo
PDK4-IN-1 (Compound 8c; 100 mg/kg; oral administration; daily; for 1 week; C57BL/6J mice) treatment significantly improves glucose tolerance . Pre-incubation with PDK4-IN-1 (compound 8c) dose-dependently inhibits the release of β-hexosaminidase from IgE/antigen-activated BMMCs, showing that the absorbance values are 0.26, 0.20, and 0.126 in IgE/Ag, 10 μM, and 20 μM PDK4-IN-1-treated BMMCs . The pharmacokinetic (PK) profiles of PDK4-IN-1 (compound 8c) are evaluated in rat. PDK4-IN-1 shows good bioavailability (64%), long half-life (>7 h), and moderate clearance (CL of 0.69) in rats . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: C57BL/6J mice (8-week old) fed with high-fat diet Dosage: 100 mg/kg Administration: Oral administration; daily; for 1 week Result: Significantly improved glucose tolerance.
Form:Solid
IC50& Target:IC50: 84 nM (Pyruvate dehydrogenase kinase 4 (PDK4))
规格
别名
PDK4-IN-1盐酸盐
规格或纯度
Moligand™, ≥99%
英文名称
PDK4-IN-1 hydrochloride
生化机理
PDK4-IN-1 盐酸盐是一种蒽醌衍生物，也是一种强效口服活性丙酮酸脱氢酶激酶 4（PDK4）抑制剂，IC 50 值为 84 nM。PDK4-IN-1 盐酸盐能有效抑制细胞转化和细胞增殖。
储存条件
2-8°C储存,干燥
运输条件
低温运输
作用类型
抑制剂
纯度
≥99%
名称和识别符
PubChem SID
分子类型
未知
IUPAC Name
1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione;hydrochloride
INCHI
1S/C22H19N3O2.ClH/c26-21-17-4-1-2-5-18(17)22(27)20-16(6-3-7-19(20)21)14-12-24-25(13-14)15-8-10-23-11-9-15;/h1-7,12-13,15,23H,8-11H2;1H
InChi Key
ZIMLKZKPNALXKK-UHFFFAOYSA-N
Smiles
C1CNCCC1N2C=C(C=N2)C3=C4C(=CC=C3)C(=O)C5=CC=CC=C5C4=O.Cl
Isomeric SMILES
C1CNCCC1N2C=C(C=N2)C3=C4C(=CC=C3)C(=O)C5=CC=CC=C5C4=O.Cl
关联CAS
分子量
393.87
技术文档
高级数据
系统学分类
分类树（Taxonomy Tree）
| 界（kingdom) | 有机化合物 |
|---|---|
| 超类（Superclass) | 苯类化合物 |
| 类（Class) | 蒽 |
| 亚类（Subclass） | 蒽醌 |
| 中间层级节点（Intermediate Tree Nodes） | 暂无 |
| 直接上位类(Direct Parent) | 蒽醌 |
| 其他上位类（Alternative Parents） | 苯基吡唑类 芳基酮 哌啶类 α-支链α，β-不饱和酮 杂芳族化合物 烯酮类 丙烯酰化合物 腙 二烷基胺 氮杂环化合物 有机光子化合物 有机氧化物 盐酸盐 碳氢化合物衍生物 |
| 分子骨架（Molecular Framework) | 芳香族杂多环化合物 |
| 取代基（Substituents） | 9,10-蒽醌 - 丙烯酰基基团 - α-支链α,β-不饱和酮 - α,β-不饱和酮 - 氨基酸 - 蒽醌 - 芳香族杂多环化合物 - 芳基溴化物 - 氮杂环 - 吡唑 - 酮 - 杂芳香族化合物 - 肼酮 - 烃衍生物 - 氟氯烃 - 酮 - 有机硝基化合物 - 有机氧化物 - 有机氧化合物 - 有机杂环化合物 - 有机氮化合物 - 有机氧化合物 - 有机氮化合物 - 苯基吡唑 - 哌嗪 - 吡唑 - 二级脂肪胺 - 醛基 |
| 描述（Description） | 该化合物属于有机化合物中的蒽醌类。这类化合物含有蒽醌-9,10-二醌、1,4-蒽醌或1,2-蒽醌。 |
| 外部描述符（External Descriptors） | 暂无 |
三维结构
交互式化学结构模型
关联靶点（人）
CYP2D6
Tclin
Cytochrome P450 2D6
(33882 活性数据)
CYP1A2
Tchem
Cytochrome P450 1A2
(26471 活性数据)
PDK4
Tchem
Pyruvate dehydrogenase kinase isoform 4
(177 活性数据)
UGT1A4
Tbio
UDP-glucuronosyltransferase 1A4
(288 活性数据)
CYP2C9
Tchem
Cytochrome P450 2C9
(32119 活性数据)
CYP2C19
Tchem
Cytochrome P450 2C19
(29246 活性数据)
TP53
Tchem
Cellular tumor antigen p53
(48468 活性数据)
RKO
(1376 活性数据)
HCT-116
(91556 活性数据)
UGT2B7
Tchem
UDP-glucuronosyltransferase 2B7
(787 活性数据)
HFL1
(586 活性数据)
UGT1A1
Tchem
UDP-glucuronosyltransferase 1-1
(448 活性数据)
UGT1A9
Tbio
UDP-glucuronosyltransferase 1-9
(343 活性数据)
关联靶点（其它种属）
Mus musculus (284745 活性数据)
CHO-K1 (1115 活性数据)
Vero (26788 活性数据)
NIH3T3 (5395 活性数据)
L929 (3802 活性数据)
Mast cell (119 活性数据)
Akt1
RAC-alpha serine/threonine-protein kinase (147 活性数据)
作用机制
| 作用机制 | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 参考文献 |
|---|
化学和物理性质
溶解性
DMSO : 125 mg/mL (317.36 mM; Need ultrasonic)
敏感性
对湿度敏感
分子量
393.900 g/mol
XLogP3
氢键供体数Hydrogen Bond Donor Count
2
氢键受体数Hydrogen Bond Acceptor Count
4
可旋转键计数Rotatable Bond Count
2
精确质量Exact Mass
393.124 Da
单同位素质量Monoisotopic Mass
393.124 Da
拓扑极表面积Topological Polar Surface Area
64.000 Ų
重原子数Heavy Atom Count
28
形式电荷Formal Charge
0
复杂度Complexity
588.000
同位素原子数Isotope Atom Count
0
定义的原子立体中心计数Defined Atom Stereocenter Count
0
未定义的原子立体中心计数Undefined Atom Stereocenter Count
0
定义的键立体中心计数Defined Bond Stereocenter Count
0
未定义的键立体中心计数Undefined Bond Stereocenter Count
0
所有立体化学键的总数The total count of all stereochemical bonds
0
共价键合单元计数Covalently-Bonded Unit Count
2
质检证书（CoA,COO,BSE/TSE 和分析图谱)
溶液计算器
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