3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 73078
• 分子式: C15H9FN2O3
• 平均质量: 284.2419632
• 单一同位素质量: 284.05972038
• SMILES: c1c(cccc1C(=O)O)c1noc(n1)c1ccccc1F
• Canonical SMILES: Fc1ccccc1c1onc(n1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)
• InChIKey: OOUGLTULBSNHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: ataluren
• 别名: Ataluren; PTC124; 3-(5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoic acid; Ataluren

登记号

• CAS号: 775304-57-9
• PubChem SID: 162037998
• PubChem CID: 11219835
• CHEMBL: 256997
• Chemspider ID: 9394889
• KEGG ID: D09323
• 维基百科标题: Ataluren

理论计算性质

• Acid pKa: 3.9006183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3136253
• LogD (pH = 7.4): 0.6775237
• Log P: 3.9193923
• 摩尔折射率: 94.6594 cm^3
• 极化性: 28.013302 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO

安全信息

• 保存条件: -20°C

产品相关信息

• 纯度: 95+%; 97%
• 成盐信息: Free Base

详细说明

Selleck Chemicals - S6003

Research Area

• Description: Inflammation

Protocol

• Protocol: Kinase Assay ^[1]
• Assays for read-through of LUC premature termination codons: Stock solutions of PTC124 (6 mM) are prepared in 100% DMSO HEK293 cells grown in a medium containing fetal bovine serum (FBS) and are stably transfected with LUC genes containing premature terminators at codon 190 (and 11 contextual variants thereof), treated with increasing concentrations of PTC124 for 16 hours, and assayed for luciferase activity. Luminescence of each culture relative to the control is quantified by standard procedures using a Viewlux CCD imager. Luminescence data are normalized to that produced with DMSO, and the fold suppression over background is calculated as (PTC124_{light units}/DMSO_{light units}).
• Protocol: Animal Study ^[2]
• Animal Models: Cftr-/- hCFTR-G542X transgenic mice
• Formulation: Dissolved in DMSO, and diluted in saline
• Doses: ~60 mg/kg/day
• Administration: Subcutaneous injection or oral administration

References

• References: [1] Welch EM, et al. Nature, 2007, 447(7140), 87-91.
• References: [2] Du M, et al. Proc Natl Acad Sci U S A, 2008, 105(6), 2064-2069.

参考文献

• Welch EM, et al. Nature, 2007, 447(7140), 87-91.
• Du M, et al. Proc Natl Acad Sci U S A, 2008, 105(6), 2064-2069.