3-(2-{[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl)propanoic acid | 493-88-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: 3-(2-{[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl)propanoic acid
• CAS: 493-88-9
• 化学式: C33H38N4O6
• InChiKey: CXQHEXWJGZEPFP-UHFFFAOYSA-N

物化性质

• 熔点：
  304 °C (decomp)
• 沸点：
  889.1±65.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.25
• 重原子数：
  43.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  160.95
• 氢给体数：
  5.0
• 氢受体数：
  5.0

文献信息

• Medical Use of Bilirubin and its Structural Analogues
  申请人：Wang Xiang H.

  公开号：US20080070971A1

  公开（公告）日：2008-03-20

  Formulations and methods for preventing, inhibiting or controlling metabolic disorder, age-related disease and acute inflammations have been developed. The compositions comprise of bilirubins, bilirubin derivatives, their tetrapyrrolic analogues, tripyrroles, and dipyrroles. The compositions can be administered as a dosage form for oral ingestion, injection, suppository, or topical application. The effective amount of the compound is typically from 0.001-100 mg/kg body weight, preferably in the range from 0.01-50 mg/kg body weight, and most preferably from 0.05-10 mg/kg body weight. Examples demonstrate the efficacy of the compounds in both in vitro and in vivo tests.
• [EN] MEDICAL USE OF BILIRUBIN AND ITS STRUCTURAL ANALOGUES<br/>[FR] USAGE MÉDICAL DE BILIRUBINE ET D'ANALOGUES STRUCTURAUX DE CELLE-CI
  申请人：WANG XIANG H

  公开号：WO2007103427A9

  公开（公告）日：2007-12-27

  [EN] Formulations and methods for preventing, inhibiting or controlling metabolic disorder, age-related disease and acute inflammations have been developed. The compositions comprise of bilirubins, bilirubin derivatives, their tetrapyrrolic analogues, tripyrroles, and dipyrroles. The compositions can be administered as a dosage form for oral ingestion, injection, suppository, or topical application. The effective amount of the compound is typically from 0.001 - 100 mg/kg body weight, preferably in the range from 0.01 - 50 mg/kg body weight, and most preferably from 0.05 - 10 mg/kg body weight. Examples demonstrate the efficacy of the compounds in both in vitro and in vivo tests.
  [FR] La présente invention concerne des préparations et des procédés utilisés pour prévenir, inhiber ou contrôler des troubles métaboliques, des maladies liées à l'âge et des inflammations aiguës. Les compositions comprennent des bilirubines, des dérivés de bilirubine, des analogues tétrapyrroliques de ceux-ci, des tripyrroles et des dipyrroles. Ces compositions peuvent être administrées sous forme de suppositoires ou présenter une forme posologique pour ingestion par voie orale, pour injection ou pour application topique. La quantité efficace de composé est généralement située entre 0,001 et 100 mg/kg de poids corporel, de préférence entre 0,01 et 50 mg/kg de poids corporel, au mieux entre 0,05 et 10 mg/kg de poids corporel. Des exemples ont démontré l'efficacité desdits composés à la fois dans le cadre de tests in vitro et de tests in vivo.