5-bromo-2-[(2-chloro-4-iodophenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

• ChemBase编号: 154814
• 分子式: C17H13BrClF2IN2O2
• 平均质量: 557.5555964
• 单一同位素质量: 555.88617179
• SMILES: c1cc(c(cc1I)Cl)Nc1c(cc(c(c1F)F)Br)C(=O)NOCC1CC1
• Canonical SMILES: Ic1ccc(c(c1)Cl)Nc1c(cc(c(c1F)F)Br)C(=O)NOCC1CC1
• InChI: InChI=1S/C17H13BrClF2IN2O2/c18-11-6-10(17(25)24-26-7-8-1-2-8)16(15(21)14(11)20)23-13-4-3-9(22)5-12(13)19/h3-6,8,23H,1-2,7H2,(H,24,25)
• InChIKey: VJNZMSLGVUSPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-2-[(2-chloro-4-iodophenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
• IUPAC传统名: 5-bromo-2-[(2-chloro-4-iodophenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
• 别名: 5-Bromo-2-[(2-chloro-4-iodophenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluoro-benzamide; PF-1529483; PF-3011370; UK-287074; PD-184161; 5-Bromo-2-[(2-chloro-4-iodophenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluorobenzamide; PD-184161

登记号

• CAS号: 212631-67-9
• MDL号: MFCD16038897
• PubChem SID: 162248952
• PubChem CID: 9937619

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 11.691593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 7.3063135
• LogD (pH = 7.4): 7.306294
• Log P: 7.306314
• 摩尔折射率: 108.0344 cm^3
• 极化性: 41.00703 Å^3
• 极化表面积: 50.36 Å^2

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

• 德国WGK号: 3
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H400
• GHS警示性声明: P273
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H13BrClF2IN2O2

详细说明

Sigma Aldrich - PZ0112

Biochem/physiol Actions
PD-184161 is a MEK inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - P218100

A novel mitogen-activated protein kinase kinase (MEK) inhibitor shown to exhibit antitumor effects and suppress MEK-extracellular signal-related kinase signaling activity and cell proliferation in human hepatocellular carcinoma cells and in human hepatoce

参考文献

• Yip-Schneider, M.T. et al.: J. Pharmacol. Exp. Therap., 329, 1063 (2009)
• Klein, P.J. et al.: Neoplasia, 8, 1 (2009)
• Yung, H.W. et al.: Biochem. Pharmacol., 68, 351 (2009)