3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 121
• 分子式: C10H16Br2N2O2
• 平均质量: 356.05424
• 单一同位素质量: 353.95785176
• SMILES: BrCCC(=O)N1CCN(CC1)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)N1CCN(CC1)C(=O)CCBr
• InChI: InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2
• InChIKey: NJBFOOCLYDNZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: pipobroman
• 商标名: Vercite, Vercyte; Amedel; Vercyte
• 别名: Pipobroman

登记号

• CAS号: 54-91-1
• PubChem SID: 160963584; 46506548
• PubChem CID: 4842
• ATC码: L01AX02
• CHEMBL: 1585
• Chemspider ID: 4676
• DrugBank ID: DB00236
• KEGG ID: D00467
• 美国药典/FDA物质标识码: 6Q99RDT97R
• 维基百科标题: Pipobroman

理论计算性质

JChem

• 摩尔折射率: 69.4528 cm^3
• 极化性: 26.676641 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4107811
• LogD (pH = 7.4): 0.41078132
• Log P: 0.41078132

ALOGPS 2.1

• 溶解度: 2.24e+00 g/l
• Log P: 1.09
• LOG S: -2.2

分子性质

理化性质

• 溶解度: 2490 mg/L
• 疏水性(logP): 1.1

详细说明

DrugBank - DB00236

• Drug Groups: approved
• Description: An antineoplastic agent that acts by alkylation. [PubChem]
• Indication: For the treatment of polycythaemia vera and refractory chronic myeloid leukaemia.
• Pharmacology: Pipobroman is an antineoplastic agent. Specifically it is a piperazine derivative with a chemical structure close to that of many DNA alkylating agents. Pipobroman has well documented clinical activity against polycythemia vera and essential thrombocythemia.
• Toxicity: Symptoms of overdose include hematologic toxicity, especially with chronic overdosage.
• Affected Organisms: Humans and other mammals
• Absorption: Well absorbed from the GI tract.
• External Links: Wikipedia