3-氨基-5-氯苯基氨基甲酸,1,1-二甲基乙基酯 | 179411-72-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-氨基-5-氯苯基氨基甲酸,1,1-二甲基乙基酯
• 英文名称: tert-butyl (3-amino-5-chlorophenyl)carbamate
• 英文别名: 3-amino-5-chlorophenylcarbamic acid,1,1-dimethylethyl ester；(3-Amino-5-chloro-phenyl)-carbamic acid tert-butyl ester；(3-Amino-5-chlorophenyl)carbamic acid tert-butyl ester；tert-butyl N-(3-amino-5-chlorophenyl)carbamate
• CAS: 179411-72-4
• 化学式: C₁₁H₁₅ClN₂O₂
• 分子量: 242.705
• InChiKey: BEPCEEDBEMSIIB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-氨基-5-氯苯基氨基甲酸,1,1-二甲基乙基酯 在 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 40.0h， 生成
  参考文献：
  名称：

  A structure-guided optimization of pyrido[2,3-d]pyrimidin-7-ones as selective inhibitors of EGFRL858R/T790M mutant with improved pharmacokinetic properties

  摘要：

  Structural optimization of pyrido[2,3-d]pyrimidin-7-ones was conducted to yield a series of new selective EGFR(T790M) inhibitors with improved pharmacokinetic properties. One of the most promising compound 9s potently suppressed EGFR(L858R/T790M) kinase and inhibited the proliferation of H1975 cells with IC50 values of 2.0 nM and 40 nM, respectively. The compound dose-dependently induced reduction of the phosphorylation of EGFR and downstream activation of ERIC in NCI-H1975 cells. It also exhibited moderate plasma exposure after oral administration and an oral bioavailability value of 16%. Compound 9s may serve as a promising lead compound for further drug discovery overcoming the acquired resistance of non-small cell lung cancer (NSCLC) patients. (C) 2016 Published by Elsevier Masson SAS.

  DOI：

  10.1016/j.ejmech.2016.12.006
• 作为产物：
  描述：

  二碳酸二叔丁酯 、 5-氯间苯二胺 以 二氯甲烷 为溶剂， 反应 120.0h， 以to afford 2.20 g of 3-amino-5-chlorophenylcarbamic acid, 1,1-dimethylethyl ester的产率得到3-氨基-5-氯苯基氨基甲酸,1,1-二甲基乙基酯
  参考文献：
  名称：

  Azidophenylcyanoguanidines as photoaffinity probes

  摘要：

  该发明涉及新型化合物，作为光亲和探针对于平滑肌细胞中形成K.sub.ATP通道的生化成分的鉴定具有有用和有效的作用。该探针由以下公式描述：##STR1##其中，R.sub.1为H，C.sub.1-3烷基；R.sub.2为H，C.sub.1-3烷基；或R.sub.1和R.sub.2可以结合形成C.sub.3-6环烷基，或C.sub.3-6环烷基可选地被C.sub.1-4烷基取代；R.sub.3为C.sub.1-6烷基，或C.sub.6-12芳基，可选地被1-3个卤素取代；或其适当的盐。

  公开号：

  US05525742A1

文献信息

• N-coating heterocyclic compounds
  申请人：——

  公开号：US20030176454A1

  公开（公告）日：2003-09-18

  A compound of the formula (I): wherein A is a hydrogen atom, an optionally substituted, unsaturated, N-containing heterocyclic group or a group of the formula (a): wherein R is an optionally substituted aryl group or an optionally substituted heterocyclic group; M is —(CH 2 )n-, —(CH 2 )n-O—(CH 2 )m-or —(CH 2 )n-NH—(CH 2 )m-, wherein n and m are independently 0, 1 or 2; Q is an optionally substituted cycloalkylene group, an optionally substituted arylene group or an optionally substituted divalent heterocyclic group; and the moiety of the formula (b): is an optionally substituted, unsaturated, mono-, di-, tri- or tetra-cyclic, N-containing heterocyclic group which may contain additional hetero atom(s) selected from the group consisting of nitrogen, oxygen and sulfur atoms as the ring member(s), its prodrug or a pharmaceutically acceptable salt thereof.

  公式(I)的化合物：其中A是氢原子，一个可选地取代的、不饱和的、含氮的杂环基团，或者公式(a)的基团：其中R是一个可选地取代的芳香族基团或者一个可选地取代的杂环基团；M是—(CH2)n-, —(CH2)n-O—(CH2)m-或—(CH2)n-NH—(CH2)m-，其中n和m各自为0、1或2；Q是一个可选地取代的环烷基烯基团、一个可选地取代的芳香族基团或者一个可选地取代的二价杂环基团；以及公式(b)的部分：是一个可选地取代的、不饱和的、单环、双环、三环或四环的、含氮的杂环基团，它可以包含作为环成员的额外杂原子，选自由氮、氧和硫原子组成的组，其前药或药用盐。
• Acetamide and substituted acetamide-containing thiourea inhibitors of herpes viruses
  申请人：American Home Products Corporation

  公开号：US06335350B1

  公开（公告）日：2002-01-01

  Compounds of the formula: are useful in the treatment of diseases associated with herpes viruses including human cytomegalovirus, herpes simplex viruses, Epstein-Barr virus, varicella-zoster virus, human herpesviruses-6 and -7, and Kaposi herpesvirus.

  该式化合物在治疗与疱疹病毒相关的疾病中很有用，包括人类巨细胞病毒、单纯疱疹病毒、EB病毒、水痘-带状疱疹病毒、人类疱疹病毒6和7，以及卡波西氏疱疹病毒。
• Diaminopuridine-containing thiourea inhibitors of herpes viruses
  申请人：American Home Products Corporation

  公开号：US06166028A1

  公开（公告）日：2000-12-26

  Compounds of the formula ##STR1## are useful in the treatment of diseases associated with herpes viruses including human cytomegalovirus, herpes simplex viruses, Epstein-Barr virus, varicella-zoster virus, human herpesviruses-6 and -7, and Kaposi herpesvirus.

  式为##STR1##的化合物在治疗与疱疹病毒相关的疾病中很有用，包括人类巨细胞病毒、单纯疱疹病毒、EB病毒、水痘-带状疱疹病毒、人类疱疹病毒-6和-7，以及卡波西氏疱疹病毒。
• Azidophenylcyanoguanidines as photoaffinity probes
  申请人：The Upjohn Company

  公开号：US05525742A1

  公开（公告）日：1996-06-11

  This invention comprises novel compounds that are useful and effective as photoaffinity probes useful for the identification of the biochemical components that form K.sub.ATP channels in smooth muscle cells. The probes are described by the formula below, ##STR1## where R.sub.1 is H, C.sub.1-3 alkyl; R.sub.2 is H, C.sub.1-3 alkyl; or R.sub.1 and R.sub.2 may be joined together to form C.sub.3-6 cycloalkyl, or C.sub.3-6 cycloalkyl optionally substituted with C.sub.1-4 alkyl; R.sub.3 is C.sub.1-6 alkyl, or C.sub.6-12 aryl optionally substituted with 1-3 Halogens; or suitable salts thereof.

  这项发明包括新型化合物，这些化合物可用作光亲和探针，用于识别平滑肌细胞中形成K.sub.ATP通道的生化组分。这些探针由以下公式描述：##STR1## 其中R.sub.1为H，C.sub.1-3烷基；R.sub.2为H，C.sub.1-3烷基；或者R.sub.1和R.sub.2可以连接在一起形成C.sub.3-6环烷基，或者C.sub.3-6环烷基可选择性地取代C.sub.1-4烷基；R.sub.3为C.sub.1-6烷基，或者C.sub.6-12芳基，可选择性地取代1-3个卤素；或其适当的盐。
• [EN] THIOUREA INHIBITORS OF HERPES VIRUSES<br/>[FR] THIO-UREES INHIBITRICES DES VIRUS DE L'HERPES
  申请人：AMERICAN HOME PROD

  公开号：WO2000034268A1

  公开（公告）日：2000-06-15

  Compounds of formula (I) wherein A is heteroaryl; R9-R12 are independently hydrogen, alkyl of 1 to 4 carbon atoms, perhaloalkyl of 1 to 4 carbon atoms, halogen, alkoxy of 1 to 4 carbon atoms, or cyano, or R9 and R10 or R11 and R12 may be taken together to form aryl of 5 to 7 carbon atoms; W is O, NR6, or is absent; G is aryl or heteroaryl; and X is a bond, -NH, alkyl of 1 to 6 carbon atoms, alkenyl of 1 to 6 carbon atoms, alkoxy of 1 to 6 carbon atoms, thioalkyl of 1 to 6 carbon atoms, alkylamino of 1 to 6 carbon atoms, or (CH)J; and J is alkyl of 1 to 6 carbon atoms, cycloalkyl of 3 to 7 carbon atoms, phenyl or benzyl; and n is an integer from 1 to 6; or a pharmaceutical salt thereof, useful in the treatment of diseases associated with herpes viruses including human cytomegalovirus, herpes simplex viruses, Epstein-Barr virus, varicella-zoster virus, human herpesviruses-6 and -7, and Kaposi herpesvirus.

  化合物的式子（I），其中A是杂环芳基；R9-R12独立地是氢，1到4个碳原子的烷基，1到4个碳原子的全氟烷基，卤素，1到4个碳原子的烷氧基，或氰基，或者R9和R10或R11和R12可以结合成5到7个碳原子的芳基；W是O，NR6，或不存在；G是芳基或杂环芳基；X是键，-NH，1到6个碳原子的烷基，1到6个碳原子的烯基，1到6个碳原子的烷氧基，1到6个碳原子的硫代烷基，1到6个碳原子的烷基氨基，或（CH）J；J是1到6个碳原子的烷基，3到7个碳原子的环烷基，苯基或苄基；n是1到6的整数；或其药用盐，用于治疗与疱疹病毒相关的疾病，包括人类巨细胞病毒，单纯疱疹病毒，埃普斯坦-巴尔病毒，水痘-带状疱疹病毒，人类疱疹病毒6和7，以及卡波西疱疹病毒。