4-[4-(2-carbamimidamidoacetamido)-1-methyl-1H-pyrrole-2-amido]-N-(2-carbamimidoylethyl)-1-methyl-1H-pyrrole-3-carboxamide dihydrochloride

• ChemBase编号: 132510
• 分子式: C18H28Cl2N10O3
• 平均质量: 503.38612
• 单一同位素质量: 502.17229017
• SMILES: Cn1cc(c(c1)NC(=O)c1cc(cn1C)NC(=O)CNC(=N)N)C(=O)NCCC(=N)N.Cl.Cl
• Canonical SMILES: NC(=N)CCNC(=O)c1cn(cc1NC(=O)c1cc(cn1C)NC(=O)CNC(=N)N)C.Cl.Cl
• InChI: InChI=1S/C18H26N10O3.2ClH/c1-27-8-11(16(30)23-4-3-14(19)20)12(9-27)26-17(31)13-5-10(7-28(13)2)25-15(29)6-24-18(21)22;;/h5,7-9H,3-4,6H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24);2*1H
• InChIKey: AGIFDNIQJFEFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-carbamimidamidoacetamido)-1-methyl-1H-pyrrole-2-amido]-N-(2-carbamimidoylethyl)-1-methyl-1H-pyrrole-3-carboxamide dihydrochloride
• IUPAC传统名: 4-[4-(2-carbamimidamidoacetamido)-1-methylpyrrole-2-amido]-N-(2-carbamimidoylethyl)-1-methylpyrrole-3-carboxamide dihydrochloride
• 别名: Congocidin; Sinanomycin; Netropsin dihydrochloride

登记号

• CAS号: 1438-30-8
• MDL号: MFCD00144883
• PubChem SID: 24897909; 162226787
• PubChem CID: 16219788

理论计算性质

• Acid pKa: 12.063171
• 质子受体: 8
• 质子供体: 8
• LogD (pH = 5.5): -6.5564013
• LogD (pH = 7.4): -6.5367055
• Log P: -2.4698253
• 摩尔折射率: 138.8927 cm^3
• 极化性: 41.97236 Å^3
• 极化表面积: 208.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble1 mg/mL
• 外观: faint yellow powder

安全信息

• RTECS编号: DW2973000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 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: 22
• 安全公开号: 36
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC and TLC)
• 生物来源: from Streptomyces netropsis

详细说明

Sigma Aldrich - N9653

Caution
Protect from light.
Biochem/physiol Actions
Netropsin is an unusual n-methylpyrrole-containing oligopeptide that binds to AT-rich sequences of dsDNA, especially in the minor groove. Thus, it protects such regions from DNase I and other endonucleases, and also inhibits topoisomerases. Netropsin disrupts the cell cycle, prolonging G and arresting in G.