7-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-4-amine

• ChemBase编号: 154563
• 分子式: C18H12N4O3
• 平均质量: 332.31288
• 单一同位素质量: 332.09094026
• SMILES: c1ccc(cc1)c1ccccc1Nc1ccc(c2c1non2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1non2)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C18H12N4O3/c23-22(24)16-11-10-15(17-18(16)21-25-20-17)19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11,19H
• InChIKey: KMJPYSQOCBYMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-4-amine
• IUPAC传统名: 7-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-4-amine
• 别名: Biphenyl-2-yl-(7-nitrobenzo[1,2,5]oxadiazol-4-yl)amine; N-2-Biphenylyl-7-nitro-2,1,3-benzoxadiazol-4-amine; N-[1,1′-Biphenyl-2-yl]-7-nitro-2,1,3-Benzoxadiazol-4-amine; 10074-G5

登记号

• CAS号: 413611-93-5
• MDL号: MFCD00576774
• PubChem SID: 162248701
• PubChem CID: 2836600

理论计算性质

• Acid pKa: 15.274098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.350404
• LogD (pH = 7.4): 4.350404
• Log P: 4.350404
• 摩尔折射率: 93.0819 cm^3
• 极化性: 36.516087 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: red powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36/37/38
• 安全公开号: 26-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H12N4O3

详细说明

Sigma Aldrich - G3798

Biochem/physiol Actions
10074-G5 is a c-Myc/Max interaction inhibitor. The c-Myc oncoprotein and its partner Max are intrinsically disordered (ID) monomers that undergo coupled folding and binding upon heterodimerization. 10074-G5, similarly to 10058-F4 (#F3680), specifically inhibits this interaction by binding to c-Myc, thus preventing C-Myc specific DNA binding and target genes regulation. 10074-G5 (2.8 microM) is slightly more potent that 10058-F4 (5.2 microM). It was discovered that 10074-G5 binds to a different specific binding site (region) of C-Myc than 10054-F4. Thus, the compound may become desirable for probing different interactions.