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47141-42-4 分子结构
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5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase编号:1080
分子式:C17H25NO3
平均质量:291.3853
单一同位素质量:291.18344367
SMILES和InChIs

SMILES:
O(c1c2CCCC(=O)c2ccc1)C[C@@H](O)CNC(C)(C)C
Canonical SMILES:
O[C@H](COc1cccc2c1CCCC2=O)CNC(C)(C)C
InChI:
InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
InChIKey:
IXHBTMCLRNMKHZ-LBPRGKRZSA-N

引用这个纪录

CBID:1080 http://www.chembase.cn/molecule-1080.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
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC传统名
levobunolol
商标名
Akbeta
Betagan
别名
Levobunolol HCl
Levobunololum [INN-Latin]
Levobunolol
CAS号
47141-42-4
PubChem SID
46507518
160964543
PubChem CID
39468

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
DrugBank DB01210 external link
PubChem 39468 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 14.085866  质子受体
质子供体 LogD (pH = 5.5) -1.009857 
LogD (pH = 7.4) -0.036677748  Log P 2.1826746 
摩尔折射率 83.2824 cm3 极化性 32.726128 Å3
极化表面积 58.56 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.06  LOG S -3.07 
溶解度 2.51e-01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
疏水性(logP)
2.1 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB01210 external link
Item Information
Drug Groups approved
Description A nonselective beta-adrenoceptor antagonist used in the treatment of glaucoma. [PubChem]
Indication For lowering intraocular pressure (IOP) and may be used in patients with chronic open-angle glaucoma or ocular hypertension.
Pharmacology Levobunolol is an ophthalmic beta-blocker, equally effective at β(1)- and β(2)-receptor sites. Levobunolol reduces both elevated and normal IOP in patients with or without glaucoma. In patients with elevated IOP, levobunolol reduces mean IOP by approximately 25-40% from baseline. As the drug is a nonselective &beta-adrenergic blocking agent, it can produce both systemic pulmonary and cardiovascular effects following topical application to the eye. These effects include adverse pulmonary effects (eg. bronchoconstriction, increased airway resistance), and a decrease in blood pressure and heart rate.
Toxicity Bradycardia, hypotension, bronchospasm, and acute cardiac failure, LD50=700 mg/kg (orally in rat).
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Absorption 80%
Half Life 20 hours
References
Ishibashi T, Yokoi N, Kinoshita S: Comparison of the effects of topical levobunolol and timolol solution on the human ocular surface. Cornea. 2003 Nov;22(8):709-15. [Pubmed]
Ogasawara H, Yoshida A, Fujio N, Konno S, Ishiko S: [Effect of topical levobunolol on retinal, optic nerve head, and choroidal circulation in normal volunteers] Nippon Ganka Gakkai Zasshi. 1999 Jul;103(7):544-50. [Pubmed]
Leung M, Grunwald JE: Short-term effects of topical levobunolol on the human retinal circulation. Eye. 1997;11 ( Pt 3):371-6. [Pubmed]
Dong Y, Ishikawa H, Wu Y, Yoshitomi T: Vasodilatory mechanism of levobunolol on vascular smooth muscle cells. Exp Eye Res. 2007 Jun;84(6):1039-46. Epub 2007 Jan 27. [Pubmed]
Gonzalez JP, Clissold SP: Ocular levobunolol. A review of its pharmacodynamic and pharmacokinetic properties, and therapeutic efficacy. Drugs. 1987 Dec;34(6):648-61. [Pubmed]
Lesar TS: Comparison of ophthalmic beta-blocking agents. Clin Pharm. 1987 Jun;6(6):451-63. [Pubmed]
Novack GD: Levobunolol for the long-term treatment of glaucoma. Gen Pharmacol. 1986;17(4):373-7. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Ishibashi T, Yokoi N, Kinoshita S: Comparison of the effects of topical levobunolol and timolol solution on the human ocular surface. Cornea. 2003 Nov;22(8):709-15. Pubmed
  • Ogasawara H, Yoshida A, Fujio N, Konno S, Ishiko S: [Effect of topical levobunolol on retinal, optic nerve head, and choroidal circulation in normal volunteers] Nippon Ganka Gakkai Zasshi. 1999 Jul;103(7):544-50. Pubmed
  • Leung M, Grunwald JE: Short-term effects of topical levobunolol on the human retinal circulation. Eye. 1997;11 ( Pt 3):371-6. Pubmed
  • Dong Y, Ishikawa H, Wu Y, Yoshitomi T: Vasodilatory mechanism of levobunolol on vascular smooth muscle cells. Exp Eye Res. 2007 Jun;84(6):1039-46. Epub 2007 Jan 27. Pubmed
  • Gonzalez JP, Clissold SP: Ocular levobunolol. A review of its pharmacodynamic and pharmacokinetic properties, and therapeutic efficacy. Drugs. 1987 Dec;34(6):648-61. Pubmed
  • Lesar TS: Comparison of ophthalmic beta-blocking agents. Clin Pharm. 1987 Jun;6(6):451-63. Pubmed
  • Novack GD: Levobunolol for the long-term treatment of glaucoma. Gen Pharmacol. 1986;17(4):373-7. Pubmed
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专利

专利

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