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【结 构 式】 
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【药物名称】 【化学名称】3-[4-[2-[4-[3-(2-Methylphenyl)ureido]phenyl]acetamido]phenyl]butyric acid 【CA登记号】446069-87-0 【 分 子 式 】C26H27N3O4 【 分 子 量 】445.52279 |
【开发单位】Biogen Idec (Originator) 【药理作用】Antiallergy/Antiasthmatic Drugs, Asthma Therapy, RESPIRATORY DRUGS, Integrin alpha4beta1 (VLA-4) Antagonists |
合成路线1
Reduction of methyl 3-(4-nitrophenyl)butyrate (I) with H2 in the presence of Pd/C produces aniline (II). This is then coupled with [N'-(2-methylphenyl)ureido]phenylacetic acid (III) by means of HATU, yielding amide (IV). Finally, ester group hydrolysis in (IV) with LiOH gives rise to the title carboxylic acid.
| 【1】 Singh, J.; van Vlijmen, H.; Liao, Y.; Lee, W.-C.; Cornebise, M.; Harris, M.; Shu, I.-h.; Gill, A.; Cuervo, J.H.; Abraham, W.M.; Adams, S.P.; Identification of potent and novel alpha4beta1 antagonists using in silico screening. J Med Chem 2002, 45, 14, 2988. |
| 中间体序号 | 中间体编号 | 品名 | CAS号 | 分子式 | 供应商 | 用于合成 |
|---|---|---|---|---|---|---|
| (I) | 65109 | methyl 3-(4-nitrophenyl)butanoate | C11H13NO4 | 详情 | 详情 | |
| (II) | 65110 | methyl 3-(4-aminophenyl)butanoate | C11H15NO2 | 详情 | 详情 | |
| (III) | 27107 | 2-[4-[(2-toluidinocarbonyl)amino]phenyl]acetic acid | C16H16N2O3 | 详情 | 详情 | |
| (IV) | 65111 | methyl 3-{4-[(2-{4-[(2-toluidinocarbonyl)amino]phenyl}acetyl)amino]phenyl}butanoate | C27H29N3O4 | 详情 | 详情 |
Extended Information