4-{[2-(3-tert-butoxycarbonylamino-propionylamino)-5-methyl-thiazole-4-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carboxylic acid | 1152018-54-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-{[2-(3-tert-butoxycarbonylamino-propionylamino)-5-methyl-thiazole-4-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carboxylic acid
• 英文别名: 1-Methyl-4-[[5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylic acid
• CAS: 1152018-54-6
• 化学式: C₁₉H₂₅N₅O₆S
• 分子量: 451.503
• InChiKey: IGEWCBOTVBTRSW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  31
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  180
• 氢给体数：
  4
• 氢受体数：
  8

文献信息

• [EN] PYRROLOBENZODIAZEPINES<br/>[FR] PYRROLOBENZODIAZÉPINES
  申请人：SPIROGEN LTD

  公开号：WO2009060208A1

  公开（公告）日：2009-05-14

  A compound of formula I: wherein: the dotted line indicates the optional presence of a double bond between C2 and C3; R2 is selected from -H, -OH, =O, =CH2, -CN, -R, OR, halo, =CH-R, O-SO2-R, CO2R and COR; R7 is selected from H, R, OH, OR, SH, SR, NH2, NHR, NRR', nitro, Me3Sn and halo; where R and R' are independently selected from optionally substituted C1-7 alkyl, C3-20 heterocyclyl and C5-20 aryl groups; R10 and R11 either together form a double bond, or are selected from H and YRY, where Y is selected from O, S and NH and RY is H or C1-7 alkyl or H and SOxM, where x is 2 or 3, and M is a monovalent pharmaceutically acceptable cation; each X is independently a C5-6 heteroarylene group; n is from 1 to 6.

  公式I的化合物：其中：虚线表示C2和C3之间可能存在双键；R2从-H、-OH、=O、=CH2、-CN、-R、OR、卤素、=CH-R、O-SO2-R、CO2R和COR中选择；R7从H、R、OH、OR、SH、SR、NH2、NHR、NRR'、硝基、Me3Sn和卤素中选择；其中R和R'分别从可选择的取代C1-7烷基、C3-20杂环烷基和C5-20芳基中选择；R10和R11要么一起形成双键，要么从H和YRY中选择，其中Y从O、S和NH中选择，RY为H或C1-7烷基或H和SOxM，其中x为2或3，M为一价的药用可接受阳离子；每个X独立地是C5-6杂芳基；n为1至6。