N-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide

• ChemBase编号: 1220
• 分子式: C27H23N5O4
• 平均质量: 481.50262
• 单一同位素质量: 481.17500424
• SMILES: O(CCCCc1ccccc1)c1ccc(cc1)C(=O)Nc1cc2oc(cc(=O)c2cc1)c1n[nH]nn1
• Canonical SMILES: O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1ccc2c(c1)oc(cc2=O)c1n[nH]nn1
• InChI: InChI=1S/C27H23N5O4/c33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32)
• InChIKey: UAJUXJSXCLUTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide; N-[4-oxo-2-(1H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide
• IUPAC传统名: @pranlukast; N-[4-oxo-2-(1H-1,2,3,4-tetrazol-5-yl)chromen-7-yl]-4-(4-phenylbutoxy)benzamide
• 别名: ONO-RS 411; Pranlukast

登记号

• CAS号: 103177-37-3
• PubChem SID: 46508129; 160964680
• PubChem CID: 115100

理论计算性质

JChem

• Acid pKa: 1.7280835
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.828381
• LogD (pH = 7.4): 2.8254974
• Log P: 4.437205
• 摩尔折射率: 139.2753 cm^3
• 极化性: 50.51781 Å^3
• 极化表面积: 119.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.84
• LOG S: -5.21
• 溶解度: 3.00e-03 g/l

分子性质

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Free Base

详细说明

DrugBank - DB01411

• Drug Groups: approved
• Description: Pranlukast is a cysteinyl leukotriene receptor-1 antagonist. It antagonizes or reduces bronchospasm caused, principally in asthmatics, by an allergic reaction to accidentally or inadvertently encountered allergens.
• Indication: Used as an adjunct to the standard therapy of inhaled steroids with inhaled long- and/or short-acting beta-agonists.
• Pharmacology: Pranlukast is a cysteinyl leukotriene receptor-1 antagonist.
• Toxicity: Side effects include headache, abdominal or stomach pain, cough, dental pain, dizziness, fever, heartburn, skin rash, stuffy nose, weakness or unusual tiredness.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic
• References: Nakade S, Ueda S, Ohno T, Nakayama K, Miyata Y, Yukawa E, Higuchi S: Population pharmacokinetics of pranlukast hydrate dry syrup in children with allergic rhinitis and bronchial asthma. Drug Metab Pharmacokinet. 2006 Apr;21(2):133-9. [Pubmed]
• External Links: Wikipedia

参考文献

• Nakade S, Ueda S, Ohno T, Nakayama K, Miyata Y, Yukawa E, Higuchi S: Population pharmacokinetics of pranlukast hydrate dry syrup in children with allergic rhinitis and bronchial asthma. Drug Metab Pharmacokinet. 2006 Apr;21(2):133-9. Pubmed