1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione hydrochloride

• ChemBase编号: 179717
• 分子式: C22H29ClN4O6
• 平均质量: 480.94186
• 单一同位素质量: 480.17756235
• SMILES: c12c(C(=O)c3c(C1=O)c(ccc3O)O)c(ccc2NCCNCCO)NCCNCCO.Cl
• Canonical SMILES: OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO.Cl
• InChI: InChI=1S/C22H28N4O6.ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;/h1-4,23-30H,5-12H2;1H
• InChIKey: MKCBCZDNNZPMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione hydrochloride
• IUPAC传统名: 1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione hydrochloride
• 别名: Metrisone; Misostrol; Novantron; Novantrone; Novatrone; Refador; Mitoxantrone Hydrochloride

登记号

• CAS号: 70476-82-3
• PubChem SID: 164235627
• PubChem CID: 5458171

理论计算性质

• Acid pKa: 9.775683
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -4.25051
• LogD (pH = 7.4): -1.2001225
• Log P: 1.1855145
• 摩尔折射率: 123.5338 cm^3
• 极化性: 45.86351 Å^3
• 极化表面积: 163.18 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

药理学性质

• 生物活性机理: DNA intercalator

产品相关信息

• 成盐信息: HCl
• 应用领域: Antineoplastic agent against; metastatic breast cancer, acute myeloid leukemia, and non-Hodgkin's lymphoma

参考文献

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