(2E)-but-2-enedioic acid; bis(N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide)

• ChemBase编号: 73232
• 分子式: C42H52N4O12
• 平均质量: 804.88188
• 单一同位素质量: 804.35817312
• SMILES: c1c(ccc(c1)C[C@@H](NC[C@H](c1ccc(c(c1)NC=O)O)O)C)OC.c1c(ccc(c1)C[C@@H](NC[C@H](c1ccc(c(c1)NC=O)O)O)C)OC.OC(=O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.O=CNc1cc(ccc1O)[C@@H](CN[C@H](Cc1ccc(cc1)OC)C)O.O=CNc1cc(ccc1O)[C@@H](CN[C@H](Cc1ccc(cc1)OC)C)O
• InChI: InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1
• InChIKey: OBRNDARFFFHCGE-PERKLWIXSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-but-2-enedioic acid; bis(N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide)
• IUPAC传统名: bis(N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide); fumaric acid
• 别名: Formoterol hemifumarate

登记号

• CAS号: 43229-80-7
• PubChem SID: 162038152
• PubChem CID: 9832292

理论计算性质

• Acid pKa: 8.607353
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1008605
• LogD (pH = 7.4): 0.03789571
• Log P: 1.0566727
• 摩尔折射率: 97.8715 cm^3
• 极化性: 37.3542 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

药理学性质

• 作用靶点: adrenergic receptor

产品相关信息

• 成盐信息: fumarate

详细说明

Selleck Chemicals - S2020

Research Area: Cancer
Biological Activity:
Formoterol hemifumarate is a potent, selective and long-acting β2-adrenoceptor agonist to β2 and β1 receptors with pKd of 8.12 and 5.58, respectively. Formoterol hemifumarate reveals 330-fold selectivity forβ2 over β1 receptors. Formoterol hemifumarate potently relaxes guinea pig trachea (pD2 = 9.29), and is longer-acting and 100-fold more potent than salbutamol. [1] Formoterol hemifumarate works like other β2-agonists, causing bronchodilation by relaxing the smooth muscle in the airway so as to treat the exacerbation of asthma. The long duration of formoterol action occurs because the formoterol molecules initially diffuse into the plasma membrane of the lung cells, and then are slowly released back outside, where they can come into contact with β2 adrenergic receptors. [2]References on Formoterol hemifumarate[1] Life Sci. , 1993, 52(26):2145-60[2] http://en.wikipedia.org/wiki/Formoterol, ,

参考文献

• http://en.wikipedia.org/wiki/Formoterol