2-(5-chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine

• ChemBase编号: 153965
• 分子式: C17H10ClFN6
• 平均质量: 352.7529032
• 单一同位素质量: 352.06395025
• SMILES: c1cc(c(cc1Cl)c1nc2c(c(n1)Nc1ccncc1)nccn2)F
• Canonical SMILES: Clc1ccc(c(c1)c1nc(Nc2ccncc2)c2c(n1)nccn2)F
• InChI: InChI=1S/C17H10ClFN6/c18-10-1-2-13(19)12(9-10)15-24-16-14(21-7-8-22-16)17(25-15)23-11-3-5-20-6-4-11/h1-9H,(H,20,22,23,24,25)
• InChIKey: BERLXWPRSBJFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine
• IUPAC传统名: 2-(5-chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine
• 别名: 2-(5-Chloro-2-fluorophenyl)pteridin-4-yl]pyridin-4-yl-amine; SD-208

登记号

• CAS号: 627536-09-8
• MDL号: MFCD11519969
• PubChem SID: 24899731; 162248104
• PubChem CID: 10316032

理论计算性质

• Acid pKa: 12.732637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5127964
• LogD (pH = 7.4): 3.1383605
• Log P: 3.4963284
• 摩尔折射率: 102.7626 cm^3
• 极化性: 35.24994 Å^3
• 极化表面积: 76.48 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: >5 mg/mL
• 外观: off-white to tan 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H10ClFN6

详细说明

Sigma Aldrich - S7071

Biochem/physiol Actions
SD-208 is TGF-βR I kinase inhibitor with IC50 =49 nM based on direct enzymatic assay of TGFRI kinase (ALK5) activity with a specificity of >100-fold against TGFRII and at least 17-fold over members of a panel of related protein kinases including p38a, p38b, p38d, JNK1, EGFR, MAPKAPK2, MKK6, ERK2, PKC, PKA, PKD, CDC2, and CaMKII.