F1063-0967
目录号 : GC33227
A DUSP26 inhibitor
Cas No.:613225-56-2
Sample solution is provided at 25 µL, 10mM.
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Quality Control & SDS
- View current batch:
- Purity: >98.00%
- COA (Certificate Of Analysis)
- SDS (Safety Data Sheet)
- Datasheet
Cell experiment: | The IMR-32 cells are plated in 96-well plates with 1×103 cells per well. After the cells are allowed to settle for 24 h, F1063-0967 (0, 10, 1, and 0.1 μM) is added. An MTTassay is performed. For cell lines HL7702 and SH-SY5Y, the cells are allowed to settle for 24 h, F1063-0967 (10 μM) is added, then MTT assays are carried out after 72 h[1]. |
References: [1]. Ren JX, et al. Identification of novel dual-specificity phosphatase 26 inhibitors by a hybrid virtual screening approach based on pharmacophore and molecular docking. Biomed Pharmacother. 2017 May;89:376-385. | |
F1063-0967 is an inhibitor of dual-specificity phosphatase 26 (DUSP26; IC50 = 11.62 ?M).1 It induces IMR-32 neuroblastoma cell apoptosis (IC50 = 4.13 ?M).
1.Ren, J.-X., Cheng, Z., Huang, Y.-X., et al.Identification of novel dual-specificity phosphatase 26 inhibitors by a hybrid virtual screening approach based on pharmacophore and molecular dockingBiomed. Pharmacother.89376-385(2017)
| Cas No. | 613225-56-2 | SDF | |
| Canonical SMILES | OC1=C(C(O)=O)C=CC(NC(CCCCCN2C(S/C(C2=O)=C\C3=CC=C(C)C=C3)=S)=O)=C1 | ||
| 分子式 | C24H24N2O5S2 | 分子量 | 484.59 |
| 溶解度 | DMSO : 125 mg/mL (257.95 mM) | 储存条件 | Store at -20°C |
| General tips | 请根据产品在不同溶剂中的溶解度选择合适的溶剂配制储备液；一旦配成溶液，请分装保存，避免反复冻融造成的产品失效。 储备液的保存方式和期限：-80°C 储存时，请在 6 个月内使用，-20°C 储存时，请在 1 个月内使用。 为了提高溶解度，请将管子加热至37℃，然后在超声波浴中震荡一段时间。 |
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| Shipping Condition | 评估样品解决方案：配备蓝冰进行发货。所有其他可用尺寸：配备RT，或根据请求配备蓝冰。 | ||
| 制备储备液 | |||
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1 mg | 5 mg | 10 mg |
| 1 mM | 2.0636 mL | 10.318 mL | 20.636 mL |
| 5 mM | 0.4127 mL | 2.0636 mL | 4.1272 mL |
| 10 mM | 0.2064 mL | 1.0318 mL | 2.0636 mL |
| 第一步：请输入基本实验信息（考虑到实验过程中的损耗，建议多配一只动物的药量） | ||||||||||
| 给药剂量 | mg/kg |  |
动物平均体重 | g | |
每只动物给药体积 | ul | |
动物数量 | 只 |
| 第二步：请输入动物体内配方组成（配方适用于不溶于水的药物；不同批次药物配方比例不同，请联系GLPBIO为您提供正确的澄清溶液配方） | ||||||||||
| % DMSO % % Tween 80 % saline | ||||||||||
| 计算重置 | ||||||||||
计算结果:
工作液浓度： mg/ml；
DMSO母液配制方法： mg 药物溶于 μL DMSO溶液（母液浓度 mg/mL，
体内配方配制方法：取 μL DMSO母液，加入 μL PEG300，混匀澄清后加入μL Tween 80，混匀澄清后加入 μL saline，混匀澄清。
1. 首先保证母液是澄清的；
2.
一定要按照顺序依次将溶剂加入，进行下一步操作之前必须保证上一步操作得到的是澄清的溶液，可采用涡旋、超声或水浴加热等物理方法助溶。
3. 以上所有助溶剂都可在 GlpBio 网站选购。
Identification of novel dual-specificity phosphatase 26 inhibitors by a hybrid virtual screening approach based on pharmacophore and molecular docking
Biomed Pharmacother 2017 May;89:376-385.PMID:28249240DOI:10.1016/j.biopha.2017.02.064
Dual-specificity phosphatase 26 (DUSP26) has recently emerged as a target for treatment of human cancers. However, only two small-molecule inhibitors of DUSP26 are known so far, namely NSC-87877 and ethyl-3, 4-dephostatin. DUSP26 contains an N-terminal region (residues 1-60) and a conserved C-terminal catalytic domain (residues 61-211, DUSP26-C). The crystal structure of DUSP26-C, showing a catalytically inactive conformation of the active site, was reported in a previous study. However, the detailed catalytic mechanism of DUSP26 cannot be described based on that structure. In this study, the 3D structure of DUSP26 (residues 42-211) adopting catalytically active conformation, was built by homology modeling, and the established 3D structure was validated using enzyme kinetic assays. Pharmacophore modeling based on the validated 3D structure of human DUSP26 was carried out. The established pharmacophore model was considered as a 3D query for retrieving novel DUSP26 inhibitors from the chemical databases "Diversity Libraries" (129,087 compounds). Next, a docking study was performed to refine the obtained hit compounds. Then a total of 100 compounds were selected based on the ranking order and visual examination, which were then evaluated by an enzyme-based assay. Eight compounds were found to have inhibitory activities against DUSP26, and the most potent compound was assigned No. F1063-0967 with an IC50 value of 11.62μM. The inhibitory activity of F1063-0967 against DUSP26 is higher than that of NCS87877 (IC50 value: 16.67±2.89μM), but lower than that of ethyl-3, 4-dephostatin (IC50 value: 6.8±0.41μM). MTT assay results revealed that F1063-0967 can induce apoptosis in IMR-32 cell line with an IC50 value of 4.13μM. These results suggest that F1063-0967 should be investigated further for other pharmacological properties.