N-[[4-[2-[[3-[4-(diethylaminomethyl)phenyl]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]imino]-5-(4-methoxyphenyl)pyrrol-3-yl]phenyl]methyl]-N-ethylethanamine | 1217503-76-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: N-[[4-[2-[[3-[4-(diethylaminomethyl)phenyl]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]imino]-5-(4-methoxyphenyl)pyrrol-3-yl]phenyl]methyl]-N-ethylethanamine
• CAS: 1217503-76-8
• 化学式: C₄₄H₄₉N₅O₂
• 分子量: 679.905
• InChiKey: NAGBRPFDZYELMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.5
• 重原子数：
  51
• 可旋转键数：
  15
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  65.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-[[4-[2-[[3-[4-(diethylaminomethyl)phenyl]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]imino]-5-(4-methoxyphenyl)pyrrol-3-yl]phenyl]methyl]-N-ethylethanamine 在 溴 作用下， 以 苯 为溶剂， 反应 3.0h， 生成 N-[[4-[4-bromo-2-[[4-bromo-3-[4-(diethylaminomethyl)phenyl]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]imino]-5-(4-methoxyphenyl)pyrrol-3-yl]phenyl]methyl]-N-ethylethanamine
  参考文献：
  名称：

  Light Induced Antimicrobial Properties of a Brominated Boron Difluoride (BF₂) Chelated Tetraarylazadipyrromethene Photosensitizer

  摘要：

  Herein we describe a new antimicrobial photodynamic therapeutic (PDT) agent based upon the brominated BF2 chelated tetraarylazadipyrromethene photosensitizer class. Bis-ammonium salt substitution of the photosensitizer promoted a rapid 10 min uptake into Gram-positive and -negative bacterial strains and pathogenic yeasts. A photosensitizer and light dose response analysis for methicillin-sensitive S. aureus showed an impressive antibacterial efficacy with 1, 2, and 5 mu g/mL 6. Specifically, light activation with a dose of 16 J/cm(2) and 5 mu g/mL 6 resulted in a 6.8 and 3.4 log(10) reduction of S. aureus and a clinically defined methicillin-resistant Staphylococcus aureus (M RSA) strain, respectively. Encouragingly, a broad spectrum pathogen response (using 5 mu g/mL 6 and 75 J/cm(2)) was observed with 3.6 and 5.7 log(10) decreases in viable cell numbers achievable for Gram-negative bacterium E. coli and the pathogenic yeast C. albicans, respectively. The photophysical and cell eradicating characteristics of this bis-cationic PDT agent suggest that it has broad potential in antimicrobial therapeutics.

  DOI：

  10.1021/jm100585j
• 作为产物：
  描述：

  3-(diethylaminomethyl-phenyl)-1-(4-methoxy-phenyl)-4-nitro-butan-1-one 在 ammonium acetate 作用下， 以 乙醇 为溶剂， 反应 48.0h， 以36%的产率得到N-[[4-[2-[[3-[4-(diethylaminomethyl)phenyl]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]imino]-5-(4-methoxyphenyl)pyrrol-3-yl]phenyl]methyl]-N-ethylethanamine
  参考文献：
  名称：

  Water-solubilised BF₂-chelated tetraarylazadipyrromethenes

  摘要：

  战略性地整合磺酸、羧酸或铵盐基团，生成水溶性BF2-螯合的四芳基亚吡咯烷，这些化合物在720 nm以上展现出强烈的近红外（NIR）发射，并且可以在真核细胞和原核细胞中轻松成像。

  DOI：

  10.1039/b919546g

文献信息

• [EN] FLUORESCENT NEAR INFRA-RED (NIR) DYES<br/>[FR] COLORANTS FLUORESCENTS DANS LE PROCHE INFRAROUGE (NIR)
  申请人：HAE THERAPEUTICS

  公开号：WO2011048217A1

  公开（公告）日：2011-04-28

  A compound of formula (I) is described in which each A, which may be the same or different, is a halide selected from fluoride, chloride, bromide and iodide, or is O-Y, wherein Y is a substituted or unsubstituted, saturated or unsaturated, straight or branched chain alkyl moiety. R1, R2, R3, R6, R7, and R8 are each independently H, OH, NO2 or O-L-X, wherein L is a spacer group, and X is a conjugation group or a water- solubilizing group. At least one of R1, R2, R3 is OH or O-L-X and at least one of R6, R7, and R8 is OH or O-L-X. R4 and R5, which may be the same or different, are each independently H; or are a substituted or unsubstituted, saturated or unsaturated, cyclic moiety; a substituted or unsubstituted, saturated or unsaturated heterocyclic moiety; or a substituted or unsubstituted, saturated or unsaturated, straight or branched chain alkyl moiety. Also described are dye conjugates comprising a compound of the invention.

  化合物的结构式（I）中描述了每个A，它可以相同也可以不同，是从氟化物、氯化物、溴化物和碘化物中选择的卤素，或者是O-Y，其中Y是取代或未取代的、饱和或不饱和的、直链或支链烷基基团。R1、R2、R3、R6、R7和R8各自独立地是H、OH、NO2或O-L-X，其中L是一个间隔基团，X是一个共轭基团或水溶性基团。R1、R2、R3中至少有一个是OH或O-L-X，R6、R7和R8中至少有一个是OH或O-L-X。R4和R5，它们可以相同也可以不同，各自独立地是H；或者是一个取代或未取代的、饱和或不饱和的、环状基团；一个取代或未取代的、饱和或不饱和的杂环基团；或者是一个取代或未取代的、饱和或不饱和的、直链或支链烷基基团。还描述了包含本发明化合物的染料结合物。
• FLUORESCENT NEAR INFRA-RED (NIR) DYES
  申请人：O'Shea Donal

  公开号：US20120232282A1

  公开（公告）日：2012-09-13

  A compound of formula (I) is described in which each A, which may be the same or different, is a halide selected from fluoride, chloride, bromide and iodide, or is O—Y, wherein Y is a substituted or unsubstituted, saturated or unsaturated, straight or branched chain alkyl moiety. R 1 , R 2 , R 3 , R 6 , R 7 , and R 8 are each independently H, OH, NO 2 or O-L-X, wherein L is a spacer group, and X is a conjugation group or a water-solubilizing group. At least one of R 1 , R 2 , R 3 is OH or O-L-X and at least one of R 6 , R 7 , and R 8 is OH or O-L-X. R 4 and R 5 , which may be the same or different, are each independently H; or are a substituted or unsubstituted, saturated or unsaturated, cyclic moiety; a substituted or unsubstituted, saturated or unsaturated heterocyclic moiety; or a substituted or unsubstituted, saturated or unsaturated, straight or branched chain alkyl moiety. Also described are dye conjugates comprising a compound of the invention.

  公式（I）描述了一种化合物，其中每个A（可以相同也可以不同）是从氟化物、氯化物、溴化物和碘化物中选择的卤素，或者是O—Y，其中Y是取代或未取代的、饱和或不饱和的、直链或支链烷基基团。R1、R2、R3、R6、R7和R8分别独立地是H、OH、NO2或O-L-X，其中L是一个间隔基团，X是一个共轭基团或水溶性基团。R1、R2、R3中至少一个是OH或O-L-X，R6、R7和R8中至少一个是OH或O-L-X。R4和R5（可以相同也可以不同）分别独立地是H；或者是取代或未取代的、饱和或不饱和的、环状基团；取代或未取代的、饱和或不饱和的杂环基团；或者取代或未取代的、饱和或不饱和的、直链或支链烷基基团。还描述了包括本发明化合物的染料共轭物。