3-[5-(2-Methyl-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-[5-(2-Methyl-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionic acid
• 英文别名: 3-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• 化学式: C₁₄H₁₃NO₃S₂
• 分子量: 307.394
• InChiKey: HQGQEWUGTZRKDA-FLIBITNWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  115
• 氢给体数：
  1
• 氢受体数：
  5

文献信息

• Rhodanine carboxylic acid derivatives for the treatment and prevention of metabolic bone disorders
  申请人：Angelika Esswein, Wolfgang Schaefer, and Konrad Honold

  公开号：US20030032813A1

  公开（公告）日：2003-02-13

  1 Compounds of general formula (I), where m is 0-8, q is 0-8, a is between 0-4, A signifies a single or double bond, R 1 and R 2 signify hydrogen or lower alkyl, whereby R 1 and R 2 are the same or different and, when m signifies 2-8, R 1 and R 2 in the group CR 1 ═CR 2 can have various significances, R 3 signifies hydrogen or lower alkyl, X signifies hydrogen or —(CH 2 ) b —COR 4 with b=0-4, Y signifies hydrogen, —COR 4 , phenyl or indolyl residue, R 4 signifies hydroxyl, lower alkoxy or the NR 1 R 2 residue, whereby R 1 and R 2 are the same or different, W is optionally mono- or polysubstituted saturated or unsaturated mono-, bi- or tricycle which can contain one or more hetero atoms, as well as physiologically compatible salts, esters, optically active forms, racemates, tautomers, derivatives which can be metabolized in vivo to compounds of general formula (I), and produces medicaments for prophylaxis or therapy of metabolic bone disorders with the compounds.

  通式（I）的化合物，其中m为0-8，q为0-8，a在0-4之间，A表示单键或双键，R1和R2表示氢或较低的烷基，其中R1和R2相同或不同，当m表示2-8时，CR1═CR2中的R1和R2可以具有各种意义，R3表示氢或较低的烷基，X表示氢或—（CH2）b—COR4，其中b=0-4，Y表示氢、—COR4、苯基或吲哚基残基，R4表示羟基、较低的烷氧基或NR1R2残基，其中R1和R2相同或不同，W为可选的单或多取代饱和或不饱和单、双或三环，可以含有一个或多个杂原子，以及在体内代谢成通式（I）的衍生物，以及与生理相容的盐、酯、光学活性形式、外消旋体、互变异构体等，用这些化合物制备用于代谢性骨疾病的预防或治疗的药物。
• RHODANINE CARBOXYLIC ACID DERIVATIVES FOR THE TREATMENT AND PREVENTION OF METABOLIC BONE DISORDERS
  申请人：Esswein, Angelika

  公开号：EP1117655A1

  公开（公告）日：2001-07-25
• US6673816B1
  申请人：——

  公开号：US6673816B1

  公开（公告）日：2004-01-06
• [EN] RHODANINE CARBOXYLIC ACID DERIVATIVES FOR THE TREATMENT AND PREVENTION OF METABOLIC BONE DISORDERS<br/>[FR] DERIVES D'ACIDE CARBOXYLIQUE DE RHODANINE UTILES POUR LE TRAITEMENT ET LA PREVENTION DE TROUBLES METABOLIQUES DES OS
  申请人：ROCHE DIAGNOSTICS GMBH

  公开号：WO2000018747A1

  公开（公告）日：2000-04-06

  The object of the present invention are compounds of general formula (I), in which m signifies a number between 0-8, q signifies a number between 0-8, a signifies a number between 0-4, A signifies a single or double bond, R1, R2 signify hydrogen or lower alkyl, whereby R1 and R2 can be the same or different and, when m signifies 2-8, R1 and R2 in the group CR1=CR2 can have various significances within the following sequence, R3 signifies hydrogen or lower alkyl, X signifies hydrogen or -(CH2)b-COR4 with b=0-4, Y signifies hydrogen, -COR4, phenyl or indolyl residue R4 signifies hydroxyl, lower alkoxy or the NR1R2 residue, whereby R1 and R2 can be the same or different, W signifies an optionally mono- or polysubstituted saturated or unsaturated mono-, bi- or tricycle which can contain one or more hetero atoms, as well as their physiologically compatible salts, esters, optically active forms, racemates, tautomers as well as derivatives which can be metabolized in vivo to compounds of general formula (I), as well as the use of these compounds for the production of medicaments for the prophylaxis or therapy of metabolic bone disorders.