计算溶液所需的质量、体积或浓度。
为什么选择此级别
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
Ipatasertib dihydrochloride (GDC-0068 dihydrochloride) is a highly selective and ATP-competitive pan-Akt inhibitor with IC 50 s of 5, 18 and 8 nM for Akt1 , Akt2 and Akt3 , respectively.
In Vitro
Ipatasertib shows more than 600 and more than 100-fold selectivity for Akt1 in IC 50 against the closely related kinases PKA and p70S6K, respectively. When tested at 1 μM in a panel of 230 protein kinases, which includes 36 human AGC family members, Ipatasertib inhibits only 3 other kinases by more than 70% at 1 μM concentration (PRKG1α, PRKG1β, and p70S6K). IC 50 s measured for these 3 kinases are 98, 69, and 860 nM, respectively. Thus, with the exception of PKG1 (relative to which Ipatasertib is >10-fold more selective for Akt1), Ipatasertib displays a more than 100-fold selectivity for Akt1 over the next most potently inhibited non-Akt kinase, p70S6K, in the screening kinase panel. The relationship between pharmacokinetics (PK) and pharmacodynamics (PD) of Ipatasertib is investigated in 3 xenograft models that showed dose-dependent response to drug treatment: MCF7-neo/HER2, TOV-21G.x1, and LNCaP. The mean cell viability IC 50 of Ipatasertib in these 3 cell lines is 2.56, 0.44, and 0.11 μM, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
Ipatasertib is typically efficacious in xenograft models in which Akt is activated because of genetic alterations including PTEN loss, PIK3CA mutations/amplifications, or HER2 overexpression. In these models, tumor growth delay, stasis, or regression is achieved at or below 100 mg/kg daily oral dose, which is the maximum dose tested in immunocompromised mice that is well tolerated. When tested in vivo, daily dosing of Ipatasertib in combination with RP-56976 induces tumor regression and stasis in the PC-3 and MCF7-neo/HER2 xenograft models, at doses where each single agent is ineffective or only causes modest tumor growth delay. Similarly, increased TGI is observed in the OVCAR3 ovarian cancer xenograft model when Ipatasertib is combined with NSC 241240. The combination of Ipatasertib with RP-56976 or NSC 241240 is tolerated with less than 5% body weight loss when compared with treatment with each chemotherapeutic agent alone. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Cell Assay
The 384-well plates are seeded with 2,000 cells per well in a volume of 54 μL per well followed by incubation at 37°C under 5% CO 2 overnight (~16 hours). Compounds (e.g., Ipatasertib) are diluted in DMSO to generate the desired stock concentrations then added in a volume of 6 μL per well. All treatments are tested in quadruplicates. After 4 days incubation, relative numbers of viable cells are estimated using CellTiter-Glo and total luminescence is measured on a Wallac Multilabel Reader. The concentration of drug resulting in IC 50 is calculated from a 4-parameter curve analysis (XLfit) and is determined from a minimum of 3 experiments. For cell lines that failed to achieve an IC 50 , the highest concentration tested (10 μM) is listed. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Animal administration
Mice In vivo efficacy is evaluated in multiple tumor cell line- and patient-derived xenograft models. Cells or tumor fragments are implanted subcutaneously into the flank of immunocompromised mice. Female or male nude (nu/nu) or severe combined immunodeficient mice (SCID)/beige mice are used. The LuCaP35V patient-derived primary tumors are obtained; male mice are castrated before implantation of tumor fragments. After implantation of tumor cells or fragments into mice, tumors are monitored until they reached mean tumor volumes of 180 to 350 mm 3 and distributed into groups of 8 to 10 animals/group. Ipatasertib is formulated in 0.5% methylcellulose/0.2% Tween-80 (MCT) and administered daily (QD), via oral (per os; PO) gavage. RP-56976 is formulated in 3% EtOH/97% saline and dosed intravenously (IV) every week (QW) at 2.5 or 7.5 mg/kg. NSC 241240 is formulated in saline and dosed intraperitoneally (IP) weekly at 50 mg/kg. aladdin has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:Akt1 5 nM (IC 50 ) Akt3 8 nM (IC 50 ) Akt2 18 nM (IC 50 ) PKA 3100 nM (IC 50 )
规格
别名
伊帕他塞替布二盐酸盐
英文别名
GDC-0068 (dihydrochloride) | HY-15186A | MS-29820 | Ipatasertib (dihydrochloride) | 1396257-94-5 | 1-Propanone, 2-(4-chlorophenyl)-1-(4-((5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl)-1-piperazinyl)-3-((1-methylethyl)amino)-, hydrochl
规格或纯度
≥99%
英文名称
Ipatasertib dihydrochloride
生化机理
Ipatasertib dihydrochloride（GDC-0068 dihydrochloride）是一种高选择性和 ATP 竞争性泛 Akt 抑制剂，对 Akt1、Akt2 和 Akt3 的 IC 50 s 分别为 5、18 和 8 nM。
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
分子类型
小分子
IUPAC Name
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
INCHI
1S/C24H32ClN5O2.2ClH/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23;;/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3;2*1H/t16-,19-,20-;;/m1../s1
InChi Key
SRKVNRNRVFDUTG-VISIQVHMSA-N
Smiles
CC1CC(C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CNC(C)C)C4=CC=C(C=C4)Cl)O.Cl.Cl
Isomeric SMILES
C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O.Cl.Cl
关联CAS
PubChem CID
分子量
530.92
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) | 有机杂环化合物 |
| 类（Class) | 二嗪烷 |
| 亚类（Subclass） | 哌嗪类 |
| 中间层级节点（Intermediate Tree Nodes） | 暂无 |
| 直接上位类(Direct Parent) | N-芳基哌嗪 |
| 其他上位类（Alternative Parents） | β氨基酸及其衍生物 苯乙酰胺 二烷基芳胺 氨基嘧啶及其衍生物 芳烷基胺 氯苯类 芳基氯化物 咪唑内酰胺类 叔羧酸酰胺 杂芳族化合物 仲醇 二烷基胺 氮杂环化合物 盐酸盐 羰基化合物 有机氧化物 有机氯化物 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） | 羟基苯甲酸酯 - 氨基酸 - 氨基酸或其衍生物 - 氨基吡啶 - 芳烷基胺 - 芳香族杂多环化合物 - 芳基氯化物 - 芳基卤化物 - 氮杂环 - 苯基化合物 - β-氨基酸或其衍生物 - 羰基 - 羧酰胺基 - 羧酸衍生物 - 氯苯 - 二烷基芳基胺 - 卤苯 - 杂芳香族化合物 - 烃衍生物 - 氟氯烃 - 咪唑内酰胺 - 单环苯基基团 - N-芳基哌嗪 - 有机硝基化合物 - 有机氧化物 - 有机氧化合物 - 有机氯化物 - 有机卤化物 - 有机氮化合物 - 有机氧化合物 - 苯乙酰胺 - 嘧啶 - 醛基 - 二级脂肪胺 - 醛基 - 三芳基胺 - 叔羧酸酰胺 |
| 描述（Description） | 该化合物属于有机化合物中的n-芳基哌嗪类。这类化合物含有哌嗪环，其中氮环原子连接有芳基。 |
| 外部描述符（External Descriptors） | 暂无 |
三维结构
交互式化学结构模型
化学和物理性质
溶解性
DMSO : 100 mg/mL (188.35 mM; Need ultrasonic) H2O : ≥ 41 mg/mL (77.22 mM)
分子量
530.900 g/mol
XLogP3
氢键供体数Hydrogen Bond Donor Count
4
氢键受体数Hydrogen Bond Acceptor Count
6
可旋转键计数Rotatable Bond Count
6
精确质量Exact Mass
529.178 Da
单同位素质量Monoisotopic Mass
529.178 Da
拓扑极表面积Topological Polar Surface Area
81.600 Ų
重原子数Heavy Atom Count
34
形式电荷Formal Charge
0
复杂度Complexity
622.000
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
3
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
3
安全和危险性（GHS）
质检证书（CoA,COO,BSE/TSE 和分析图谱)
C of A & Other Certificates(BSE/TSE, COO):
输入批号以搜索分析图谱:
溶液计算器
常见问题
本产品的纯度是多少？
本产品的化学纯度（含量）为 ≥99%。批次的具体数值以分析证书（COA）为准。
本产品应如何储存？
请于2–8 °C、干燥条件下保存。请与干燥剂一同密封保存，本品对湿气敏感。
本产品如何运输？
本产品采用湿冰冷藏运输。收货后请立即拆包，并按上述储存条件保存。
本产品的 CAS 号、分子式和分子量是多少？
本产品的 CAS 号为 1396257-94-5，分子式为 C24H34Cl3N5O2，分子量为 530.92 g/mol。InChIKey SRKVNRNRVFDUTG-VISIQVHMSA-N。
如何获取批次专用COA？
每个订单都会随附分析证书（COA），您也可以从账户订单历史中下载。如需订购前的COA，请联系您的客户代表，或使用PDP上的"申请COA"按钮——我们将提供代表性批次的COA。
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