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58579-51-4 分子结构
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6,7-dichloro-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one hydrochloride

ChemBase编号:146
分子式:C10H8Cl3N3O
平均质量:292.54902
单一同位素质量:290.97329493
SMILES和InChIs

SMILES:
N12C(=Nc3c(C1)c(c(cc3)Cl)Cl)NC(=O)C2.Cl
Canonical SMILES:
O=C1NC2=Nc3c(CN2C1)c(Cl)c(cc3)Cl.Cl
InChI:
InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H
InChIKey:
TVWRQCIPWUCNMI-UHFFFAOYSA-N

引用这个纪录

CBID:146 http://www.chembase.cn/molecule-146.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
6,7-dichloro-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one hydrochloride
IUPAC传统名
anagrelide hydrochloride
agrylin hydrochloride
商标名
Agrylin
Xagrid
别名
6,7-Dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one
BMY-26538-01
Agrylin
Tromboreductin
Xagrid
RL 603
Anagrelide Hydrochloride
Anagrelide HCL
Anagrelide Hydrochloride
BL-4162A
Anagrelide
CAS号
58579-51-4
68475-42-3
PubChem SID
160963609
PubChem CID
42786

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
TRC
A637300 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem
Acid pKa 12.548792  质子受体
质子供体 LogD (pH = 5.5) 1.9383392 
LogD (pH = 7.4) 1.9438572  Log P 1.9439309 
摩尔折射率 63.2506 cm3 极化性 23.18002 Å3
极化表面积 44.7 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
Acetone expand 查看数据来源
DMSO expand 查看数据来源
Ethanol expand 查看数据来源
Very slightly soluble expand 查看数据来源
外观
Off-White to Pale Beige Solid expand 查看数据来源
熔点
>280°C (dec.) expand 查看数据来源
疏水性(logP)
2.4 expand 查看数据来源
保存条件
-20°C Freezer expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB00261 external link
Item Information
Drug Groups approved
Description Anagrelide is a drug used for the treatment of essential thrombocytosis (ET; essential thrombocythemia). It also has been used in the treatment of chronic myeloid leukemia. [Wikipedia]
Indication For the treatment of patients with thrombocythemia, secondary to myeloproliferative disorders, to reduce the elevated platelet count and the risk of thrombosis and to ameliorate associated symptoms including thrombo-hemorrhagic events.
Pharmacology Anagrelide is a drug used for the treatment of essential thrombocytosis (ET; essential thrombocythemia). It works by inhibiting the maturation of megakaryocytes into platelets. The exact mechanism of action is unclear, although it is known to be a potent (IC50 = 36nM) inhibitor of phosphodiesterase-III.
Toxicity There are no reports of overdosage with anagrelide, however thrombocytopenia, which can potentially cause bleeding, is expected from overdosage. Single oral doses of anagrelide at 2,500, 1,500 and 200 mg/kg in mice, rats and monkeys, respectively, were not lethal. Symptoms of acute toxicity were: decreased motor activity in mice and rats and softened stools and decreased appetite in monkeys.
Affected Organisms
Humans and other mammals
Biotransformation Extensive, with < 1% recovered unchanged in the urine. Metabolized primarily in the liver by cytochrome P450 1A2 (CYP1A2). Recently, it was found that anagrelide is bio-transformed in humans into two major metabolites (6,7-dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one (BCH24426) and 2-amino-5,6-dichloro-3,4,-dihydroquinazoline (RL603). Whether these metabolites have biological activities that may underlie the mode of action of the parent drug is presently unclear.
Half Life At fasting and at a dose of 0.5 mg of anagrelide, the plasma half-life is 1.3 hours.
References
Voglova J, Maisnar V, Beranek M, Chrobak L: [Combination of imatinib and anagrelide in treatment of chronic myeloid leukemia in blastic phase] Vnitr Lek. 2006 Sep;52(9):819-22. [Pubmed]
Petrides PE: Anagrelide: what was new in 2004 and 2005? Semin Thromb Hemost. 2006 Jun;32(4 Pt 2):399-408. [Pubmed]
Harrison CN, Campbell PJ, Buck G, Wheatley K, East CL, Bareford D, Wilkins BS, van der Walt JD, Reilly JT, Grigg AP, Revell P, Woodcock BE, Green AR: Hydroxyurea compared with anagrelide in high-risk essential thrombocythemia. N Engl J Med. 2005 Jul 7;353(1):33-45. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com
Toronto Research Chemicals -  A637300 external link
A phosphodiesterase inhibitor with antiplatelet activity. Used as an antithrombocythemic.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Voglova J, Maisnar V, Beranek M, Chrobak L: [Combination of imatinib and anagrelide in treatment of chronic myeloid leukemia in blastic phase] Vnitr Lek. 2006 Sep;52(9):819-22. Pubmed
  • Petrides PE: Anagrelide: what was new in 2004 and 2005? Semin Thromb Hemost. 2006 Jun;32(4 Pt 2):399-408. Pubmed
  • Harrison CN, Campbell PJ, Buck G, Wheatley K, East CL, Bareford D, Wilkins BS, van der Walt JD, Reilly JT, Grigg AP, Revell P, Woodcock BE, Green AR: Hydroxyurea compared with anagrelide in high-risk essential thrombocythemia. N Engl J Med. 2005 Jul 7;353(1):33-45. Pubmed
  • Fleming, J.S., et al.: Thromb. Res., 15, 373 (1979)
  • Seiler, S., et al.: J. Pharmacol. Exp. Ther., 243, 767 (1979)
  • Silverstein, M. N., et al.: N. Engl. J. Med., 318, 1292 (1979)
  • Spencer, C.M., et al.: Drugs, 47, 809 (1979)
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专利

专利

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