[3-(氨基甲基)苯基]氨基甲酸叔丁酯 | 205318-52-1

• 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-(氨基甲基)苯基]氨基甲酸叔丁酯
• 中文别名: 3-(BOC-氨基)苄胺
• 英文名称: tert-butyl 3-(aminomethyl)phenylcarbamate
• 英文别名: tert-butyl N-[3-(aminomethyl)phenyl]carbamate；3-(Aminomethyl)-1-N-Boc-aniline
• CAS: 205318-52-1
• 化学式: C₁₂H₁₈N₂O₂
• 分子量: 222.287
• InChiKey: NXQNEOIMZVWHQW-UHFFFAOYSA-N

物化性质

• 熔点：
  135-138°C
• 沸点：
  299.5±23.0 °C(Predicted)
• 密度：
  1.120±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2924299090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

反应信息

• 作为反应物：
  描述：

  [3-(氨基甲基)苯基]氨基甲酸叔丁酯 在 C₂₉H₄₆IrN₃P⁽¹⁺⁾*C₃₂H₁₂BF₂₄^(1-) 、 氘 作用下， 以 二氯甲烷 为溶剂， 21.0~24.0 ℃ 、101.33 kPa 条件下， 反应 1.0h， 生成
  参考文献：
  名称：

  膦-咪唑啉-2-亚胺P，N配体支持的铱（I）配合物的氢同位素交换

  摘要：

  由1,2-二溴苯制备苯撑桥杂膦-咪唑啉-2-亚胺R P，N R'配体（R = Ph，Cy，i- Pr，t- Bu; R'= Me，i- Pr）钯催化的C-N与1,3,4,5-四甲基咪唑啉-2-亚胺或1,3-二异丙基-4,5-二甲基咪唑啉-2-亚胺偶联，然后用叔丁基锂锂化并与叔丁基锂反应氯膦（R 2 PC1）。他们与二聚铱络合物[Ir（cod）Cl] 2（cod = 1,5-环辛二烯）的反应，随后与四[3,5-双（三氟甲基）苯基]硼酸钠（NaBArF 24）或六氟磷酸钾进行阴离子交换（KPF 6）分别提供了[[ R P，N R'）Ir（cod）] BArF 24或[[ R P，N R'）Ir（cod）] PF 6类型的铱配合物。后面的PF 6盐在结构上进行了表征，揭示了短的Ir-N键，可指示富电子的氮供体原子。测试了前一种配合物在催化H / D交换中的适用性。特别是具有配体t- Bu P，N

  DOI：

  10.1002/adsc.201601291
• 作为产物：
  描述：

  3-(N-boc-氨基)苄醇 在 盐酸 、 sodium azide 、 四丁基溴化铵 、 三苯基膦 作用下， 以 四氢呋喃 、 水 、 丙酮 为溶剂， 反应 6.5h， 生成 [3-(氨基甲基)苯基]氨基甲酸叔丁酯
  参考文献：
  名称：

  Discovery of 1,2,4-thiadiazolidine-3,5-dione analogs that exhibit unusual and selective rapid cell death kinetics against acute myelogenous leukemia cells in culture

  摘要：

  4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione (TDZD-8) was previously identified as an antileukemic agent exhibiting no evident toxicity toward normal hematopoietic cells. An SAR study has been carried out to examine the effect of varying the C-2 and C-4- substituents on the thiadiazolidinone ring of TDZD-8 on antileukemic activity. These studies resulted in the identification of more druglike analogs that exhibited comparable potency to TDZD-8 in killing acute myelogenous leukemia (AML) cells in culture. Surprisingly, the cell death kinetics induced by several of these novel analogs on MV-411 cells were extremely fast, with commitment to death occurring within 30 min. At a concentration of 10 mu M, 3f (LD50 = 3.5 mu M) completely eradicated cell viability of MV-411 cells within 2 h, while analog 3e (LD50 = 2.0 mu M) decimated cell viability within 30 min at a concentration of 10 mu M and effectively abolished cell viability at 5 mu M within 1-2 h. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.027

文献信息

• THIAZOLYL-DIHYDRO-CHINAZOLINE
  申请人：Brandl Trixi

  公开号：US20070238746A1

  公开（公告）日：2007-10-11

  Disclosed are compounds of general formula (I), wherein the groups A, R 1 , R 2 , R a and R b have the meanings given in the claims and specification, the tautomers, racemates, enantiomers, diastereomers and the mixtures thereof, and optionally the pharmacologically acceptable acid addition salts, solvates and hydrates thereof, and processes for preparing these thiazolyl-dihydro-quinazolines and the use thereof as pharmaceutical compositions.

  揭示了一般式(I)的化合物， 其中，基团A，R1，R2，Ra和Rb具有权利要求和说明中给定的含义，其互变异构体，拉克酸盐，对映体，非对映体和它们的混合物，以及可选择的药理学上可接受的酸加盐，溶剂合物和水合物，以及制备这些噻唑基-二氢喹唑啉并将其用作药物组合物的方法。
• Discovery of a potent, selective, and covalent ZAP-70 kinase inhibitor
  作者：Danni Rao、Heng Li、Xuelian Ren、Yaoliang Sun、Cuiyun Wen、Mingyue Zheng、He Huang、Wei Tang、Shilin Xu

  DOI：10.1016/j.ejmech.2021.113393

  日期：2021.7

  diseases. Although reversible ZAP-70 kinase domain inhibitors have been developed, they are either weak or nonselective. We report herein the structure-guided development of the first potent and covalent inhibitor of ZAP-70 kinase domain. In particular, compound 18 (RDN009) showed good selectivity for ZAP-70 over structurally related Syk, and displayed potent inhibitory effects on T cell proliferation, activation

  ZAP-70（zeta-chain相关蛋白激酶70 kDa）信号通路及其功能参与了T细胞的发育和适应性免疫信号传导。因此，它代表了自身免疫性疾病的一个有希望的目标。尽管已经开发出可逆的 ZAP-70 激酶结构域抑制剂，但它们要么是弱的，要么是非选择性的。我们在此报告了 ZAP-70 激酶结构域的第一个有效共价抑制剂的结构引导开发。特别是化合物18(RDN009) 对 ZAP-70 显示出优于结构相关 Syk 的良好选择性，并显示出对 T 细胞增殖、活化和炎性细胞因子产生的有效抑制作用。质谱分析进一步证实了抑制剂和 ZAP-70 蛋白在 C346 处的共价连接。总的来说，共价抑制剂 RDN009 代表了 ZAP-70 的有效和选择性探针，用于进一步开发治疗自身免疫性疾病。
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2013062945A1

  公开（公告）日：2013-05-02

  The invention is directed to substituted heteroaryl derivatives. Specifically, the invention is directed to compounds according to Formula Q: wherein D, L, M, W, X, Y, and Z are defined herein. The compounds of the invention are inhibitors of DNA methyltransferase (DNMT) activity - including DNMT1, DNMT3a, or DNMT3b - and are useful in the treatment of cancer and hyperproliferative diseases. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting DNMT activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及取代的杂芳基衍生物。具体而言，本发明涉及根据公式Q的化合物：其中D、L、M、W、X、Y和Z在此定义。本发明的化合物是DNA甲基转移酶（DNMT）活性的抑制剂，包括DNMT1、DNMT3a或DNMT3b，并且可用于治疗癌症和过度增殖性疾病。因此，本发明进一步涉及包含本发明化合物的药物组合物。本发明还进一步涉及使用本发明的化合物或包含本发明化合物的药物组合物来抑制DNMT活性和治疗相关疾病的方法。
• [EN] BENZOIC ACID DERIVATIVES AS MODULATORS OF PPAR ALPHA AND GAMMA<br/>[FR] DERIVES D'ACIDE BENZOIQUE UTILISES EN TANT QUE MODULATEURS DE PPAR ALPHA AND GAMMA
  申请人：ASTRAZENECA AB

  公开号：WO2004000295A1

  公开（公告）日：2003-12-31

  A compound of formula (I) wherein R1 represents aryl optionally substituted by a heterocyclic group or a heterocyclic group optionally substituted by aryl wherein each aryl or heterocyclic group is optionally substituted; the group -(CH2)m-T-(CH2)n-U-(CH2)p- is attached at either the 3 or 4 position in the phenyl ring as indicated by the numbers in formula (I) and represents a group selected from one or more of the following: O(CH2)2, O(CH2)3, NC(O)NR4(CH2)2 , CH2S(O2)NR5(CH2)2, CH2N(R6)C(O)CH2, (CH2)2N(R6)C(O)(CH2)2 , C(O)NR7 CH2 , C(O)NR7(CH2 )2 , and CH2N(R6)C(O)CH2O; V represents O, S, NR8, or a single bond;q represents 1, 2 or 3 ; W represents O, S, N(R9)C(O) , NR10,or a single bond;R2 represents halo, a C 1-4 alkyl group which is optionally substituted by one or more fluoro, a C 1-4 alkoxy group which is optionally substituted by one or more fluoro, a C 1-4 acyl group, aryl, an aryl C 1-4 alkyl group, CN or NO2 ; r represents 0, 1, 2 or 3 ; R3 represents halo, a C 1-4 alkyl group which is optionally substituted by one or more fluoro, a C 1-4 alkoxy group which is optionally substituted by one or more fluoro, a C 1-4 acyl group, aryl, an aryl C 1-4 alkyl group, or CN ; s represents 0, 1, 2 or 3 ; and R4, R5, R6 , R7, R8 , R9 and R10 independently represent H, a C 1-10 alkyl group, aryl or an aryl C 1-4 alkyl group or when m is 0 and T represents a group N(R6)C(O) or a group (R5)NS(O2) then R1 and R6 or R1 and R5 together with the nitrogen atom to which they are attached represent a heteroaryl group; with provisos and pharmaceutically acceptable salts thereof, processes for preparing such compounds, their utility in treating clinical conditions associated with insulin resistance, methods for their therapeutic use and pharmaceutical compositions containing them.

  式（I）的化合物，其中R1代表芳基，可选地被杂环基取代，或者被芳基取代的杂环基，其中每个芳基或杂环基可选地被取代；在苯环中的3位或4位之一连接有组-(CH2)m-T-(CH2)n-U-(CH2)p-，如式（I）中的数字所示，并表示从以下一个或多个中选择的组：O(CH2)2，O(CH2)3，NC(O)NR4(CH2)2，CH2S(O2)NR5(CH2)2，CH2N(R6)C(O)CH2，(CH2)2N(R6)C(O)(CH2)2，C(O)NR7CH2，C(O)NR7(CH2)2和CH2N(R6)C(O)CH2O；V代表O，S，NR8或单键；q代表1、2或3；W代表O，S，N(R9)C(O)，NR10或单键；R2代表卤素，可选地被一个或多个氟取代的C1-4烷基，可选地被一个或多个氟取代的C1-4烷氧基，C1-4酰基，芳基，芳基C1-4烷基，CN或NO2；r代表0、1、2或3；R3代表卤素，可选地被一个或多个氟取代的C1-4烷基，可选地被一个或多个氟取代的C1-4烷氧基，C1-4酰基，芳基，芳基C1-4烷基或CN；s代表0、1、2或3；R4、R5、R6、R7、R8、R9和R10独立地代表H，C1-10烷基，芳基或芳基C1-4烷基，或者当m为0且T代表N(R6)C(O)或(R5)NS(O2)时，R1和R6或R1和R5与它们连接的氮原子一起代表杂芳基；以及其药学上可接受的盐，制备这种化合物的方法，它们在治疗与胰岛素抵抗相关的临床病症中的用途，它们的治疗用途的方法和含有它们的药物组合物。
• [EN] NEW SUBSTITUTED AZAINDOLINE DERIVATIVES AS NIK INHIBITORS<br/>[FR] NOUVEAUX DÉRIVÉS D'AZAINDOLINE SUBSTITUÉS UTILISÉS EN TANT QU'INHIBITEURS DE NIK
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2019008011A1

  公开（公告）日：2019-01-10

  The present invention relates to pharmaceutical agents useful for therapy and/or prophylaxis in a mammal, and in particular to inhibitors of NF-κB-inducing kinase (NIK - also known as MAP3K14) useful for treating diseases such as cancer, inflammatory disorders, metabolic disorders and autoimmune disorders. The invention is also directed to pharmaceutical compositions comprising such compounds, and to the use of such compounds or pharmaceutical compositions for the prevention or treatment of diseases such as cancer, inflammatory disorders, metabolic disorders including obesity and diabetes, and autoimmune disorders.

  本发明涉及对哺乳动物治疗和/或预防有用的药物，特别是对NF-κB诱导激酶（NIK - 也称为MAP3K14）的抑制剂，用于治疗癌症、炎症性疾病、代谢性疾病和自身免疫性疾病。该发明还涉及包含这些化合物的药物组合物，以及利用这些化合物或药物组合物预防或治疗癌症、炎症性疾病、包括肥胖和糖尿病在内的代谢性疾病，以及自身免疫性疾病。