2-[2-(1H-indol-3-yl)-N-methylacetamido]-2-phenyl-N-[4-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 154601
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: CC(C)c1ccc(cc1)NC(=O)C(c1ccccc1)N(C)C(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C(N(C(=O)Cc1c[nH]c2c1cccc2)C)c1ccccc1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C28H29N3O2/c1-19(2)20-13-15-23(16-14-20)30-28(33)27(21-9-5-4-6-10-21)31(3)26(32)17-22-18-29-25-12-8-7-11-24(22)25/h4-16,18-19,27,29H,17H2,1-3H3,(H,30,33)
• InChIKey: PQAYCXMQTUEDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-indol-3-yl)-N-methylacetamido]-2-phenyl-N-[4-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-[2-(1H-indol-3-yl)-N-methylacetamido]-N-(4-isopropylphenyl)-2-phenylacetamide
• 别名: 2-[(2-1H-indol-3-yl-acetyl)-methylamino]-N-(4-isopropylphenyl)-2-phenylacetamide; N-Methyl-N-[2-[[4-(1-methylethyl)phenyl]amino]-2-oxo-1-phenylethyl]-1H-indole-3-acetamide; PG-01

登记号

• CAS号: 853138-65-5
• MDL号: MFCD03449821
• PubChem SID: 162248739
• PubChem CID: 4695397

理论计算性质

• Acid pKa: 13.380526
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.443889
• LogD (pH = 7.4): 5.443889
• Log P: 5.443889
• 摩尔折射率: 132.9783 cm^3
• 极化性: 51.828476 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H413
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C28H29N3O2

详细说明

Sigma Aldrich - P0024

Biochem/physiol Actions
CFTR mutations are responsible for cystic fibrosis. The most common mutation is ΔF508, but many others exist. Drugs which can correct channel function of a broad range of CFTR mutants are most desirable for clinical development. PG-01 is a potentiator of ΔF508 (Ka 70 nM) as well as mutants G551D and G1349D (Ka 1100 and 40 nM, respectively). Its broad spectrum may make it more desirable than more mutant-specific CFTR correctors.