1H-Indole-4,6-dicarboximidamide, 2-phenyl- | 75980-76-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 1H-Indole-4,6-dicarboximidamide, 2-phenyl-
• 英文别名: 2-phenyl-1H-indole-4,6-dicarboximidamide
• CAS: 75980-76-6
• 化学式: C₁₆H₁₅N₅
• 分子量: 277.32
• InChiKey: BUOYTFVLNZIELF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  116
• 氢给体数：
  5
• 氢受体数：
  2

文献信息

• [EN] NOVEL AGENTS TARGETING CYP51<br/>[FR] NOUVEAUX AGENTS CIBLANT CYP51
  申请人：SCRIPPS RESEARCH INST

  公开号：WO2015048306A1

  公开（公告）日：2015-04-02

  The invention provides inhibitors of a sterol C14-demethylase, a new series of 4- aminopyridyl-based lead inhibitors targeting Trypanosoma cruzi CYP51 (TcCYP51) developed using structure-based drug design as well as structure -property relationship (SPR) analyses. The screening hit starting point, LP 10 (KD < 42 nM; EC50 of 0.65 μΜ), has been optimized to give the potential leads that have low nanomolar binding affinity to TcCYP51 and significant activity against T. cruzi amastigotes cultured in human myoblasts. Many of the optimized compounds have improved microsome stability, and most are selective against the T. cruzi CYP51 relative to human CYPs 1A2, 2D6 and 3A4 (<50% inhibition at 1 μΜ). A rationale for the improvement of microsome stability and selectivity of inhibitors against human metabolic CYP enzymes is presented. In addition, the binding mode of several compounds of the invention with the T. brucei CYP51 (TbCYP51) ortholog has been characterized by x-ray structure analysis. Orally active compounds and their cyclodextrin complexes have been shown to be effective against Chagas-infected mice.

  该发明提供了一种甾醇C14-去甲基酶的抑制剂，这是一种新系列基于4-氨基吡啶的首选抑制剂，通过基于结构的药物设计以及结构-性质关系（SPR）分析来瞄准Trypanosoma cruzi CYP51（TcCYP51）而开发的。筛选起始点LP 10（KD < 42 nM；EC50为0.65 μΜ）已经经过优化，产生了具有低纳摩尔级别结合亲和力和对在人类肌细胞培养的T. cruzi游离体的显著活性的潜在首选抑制剂。许多经过优化的化合物具有改善的微粒体稳定性，大多数相对于人类CYPs 1A2、2D6和3A4对T. cruzi CYP51具有选择性（在1 μΜ下<50%的抑制）。提出了改善微粒体稳定性和抑制剂对人类代谢CYP酶的选择性的理由。此外，通过X射线结构分析表征了该发明的几种化合物与T. brucei CYP51（TbCYP51）同源物的结合方式。口服活性化合物及其环糊精复合物已被证明对克氏病感染的小鼠有效。
• BENZOPYRONE ESTROGEN RECEPTOR REGULATOR
  申请人：Ding Hongxia

  公开号：US20130303544A1

  公开（公告）日：2013-11-14

  The present invention provides a kind of benzopyrone compounds having a structure of formula (I) and the pharmaceutically acceptable salts or prodrugs thereof, and the pharmaceutical compositions containing such compounds, which can be used to regulate the novel estrogen receptor ER-a36, and prevent and/or treat the related diseases mediated by the ER-a36 receptor, such as cancers, etc.

  本发明提供了一种具有结构式（I）的苯并吡喃化合物及其药学上可接受的盐或前药，以及含有这种化合物的药物组合物，可用于调节新型雌激素受体ER-a36，并预防和/或治疗由ER-a36受体介导的相关疾病，如癌症等。
• TUMOR-TARGETING PHOTOSENSITIZER-DRUG CONJUGATE, METHOD FOR PREPARING SAME AND PHARMACEUTICAL COMPOSITION FOR PREVENTING OR TREATING TUMOR CONTAINING SAME
  申请人：KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

  公开号：US20190201538A1

  公开（公告）日：2019-07-04

  Disclosed is a tumor-targeting photosensitizer-drug conjugate, more particularly to one which exhibits superior specific activity for a tumor tissue, is effectively accumulated in the tumor tissue and exhibits the medicinal effect of an anticancer agent with little systemic toxicity as a DEVD peptide is cleaved by caspase-3 and released topically from a prodrug form.

  披露的是一种针对肿瘤的靶向光敏剂-药物偶联物，特别是具有对肿瘤组织表现出优越的特定活性，能够有效地在肿瘤组织中积累，并且当DEVD肽被半胱天蛋白酶-3切割并从前药形式中局部释放时，显示出抗肿瘤药物的药效，同时具有很小的系统性毒性。
• [EN] NOVEL COMPOUNDS FOR REGENERATION OF TERMINALLY-DIFFERENTIATED CELLS AND TISSUES<br/>[FR] NOUVEAUX COMPOSÉS POUR LA RÉGÉNÉRATION DE CELLULES ET DE TISSUS AU STADE DE DIFFÉRENCIATION TERMINALE
  申请人：ACOUSIA THERAPEUTICS GMBH

  公开号：WO2015071165A1

  公开（公告）日：2015-05-21

  The present invention discloses novel compounds and their use in medicine. Preferably the compounds are applicable in the therapy of disorders associated with damaged post-mitotic tissues in mammals. The novel compounds are compounds according to formula I (I) wherein - X is O (oxygen) or S (sulphur), - R1 is a substituent selected from the group consisting of straight-chain (unbranched) or branched, unsubstituted or substituted alkyl groups, cycloalkyl groups, alkylcycloalkyl groups, aryl groups, alkylaryl groups, arylalkyl groups, cycloalkylaryl groups and arylcycloalkyl groups, which optionally contain heteroatoms, - R2 is a substituent selected from the group consisting of straight-chain (unbranched) or branched, unsubstituted or substituted C1 - C6 alkyl groups, C1 – C6 alkoxy groups, C1 – C6 alkoxy alkyl groups and C2 – C6 alkenyl groups, - R3 is a substituent selected from the group consisting of straight-chain (unbranched) or branched, unsubstituted or substituted alkyl groups, cycloalkyl groups, alkylcycloalkyl groups, aryl groups, alkylaryl groups, arylalkyl groups, cycloalkylaryl groups and arylcycloalkyl groups, which optionally contain heteroatoms, - or a stereoisomer, a tautomer, a prodrug or a pharmaceutically acceptable salt thereof.

  本发明公开了新化合物及其在医学中的应用。优选地，这些化合物适用于治疗与哺乳动物中受损有丝分裂后组织相关的疾病。这些新化合物是根据式I（I）的化合物，其中- X为O（氧）或S（硫），- R1是从直链（非支链）或支链、未取代或取代的烷基基团、环烷基基团、烷基环烷基基团、芳基、烷基芳基基团、芳基烷基基团、环烷基芳基基团和芳基环烷基基团中选择的取代基，可选地含有杂原子，- R2是从直链（非支链）或支链、未取代或取代的C1-C6烷基基团、C1-C6烷氧基基团、C1-C6烷氧基烷基基团和C2-C6烯基基团中选择的取代基，- R3是从直链（非支链）或支链、未取代或取代的烷基基团、环烷基基团、烷基环烷基基团、芳基、烷基芳基基团、芳基烷基基团、环烷基芳基基团和芳基环烷基基团中选择的取代基，可选地含有杂原子，- 或其立体异构体、互变异构体、前药或其药学上可接受的盐。
• 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。