N-(tert-Butyloxycarbonyl)-DL-thioalaninamid | 96929-01-0

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫代酰胺
• 英文名称: N-(tert-Butyloxycarbonyl)-DL-thioalaninamid
• 英文别名: (1-thiocarbamoyl-ethyl)-carbamic acid tert-butyl ester；(S)-tert-butyl 1-amino-1-thioxopropan-2-ylcarbamate；Boc-alanine-thioamide；tert-butyl N-(1-carbamothioylethyl)carbamate；tert-butyl N-(1-amino-1-sulfanylidenepropan-2-yl)carbamate
• CAS: 96929-01-0
• 化学式: C₈H₁₆N₂O₂S
• mdl: MFCD16665261
• 分子量: 204.293
• InChiKey: WNBYIVHXPVFKHC-UHFFFAOYSA-N

物化性质

• 密度：
  1.122±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  96.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  N-(tert-Butyloxycarbonyl)-DL-thioalaninamid 在 吡啶 、 硫化氢 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 10.0h， 生成 N-(tert-Butyloxycarbonyl)-DL-dithioalanin-methylester
  参考文献：
  名称：

  Kohrt, Arne; Hartke, Klaus, Liebigs Annalen der Chemie, 1992, # 6, p. 595 - 606

  摘要：

  DOI：
• 作为产物：
  描述：

  N-[(1S)-1-氰基乙基]-氨基甲酸叔丁酯 在 吡啶 、 硫化氢 作用下， 以 四氢呋喃 为溶剂， 反应 7.0h， 生成 N-(tert-Butyloxycarbonyl)-DL-thioalaninamid
  参考文献：
  名称：

  Kohrt, Arne; Hartke, Klaus, Liebigs Annalen der Chemie, 1992, # 6, p. 595 - 606

  摘要：

  DOI：

文献信息

• [EN] (3-HYDROXY-4-AMINO-BUTAN-2-YL) -3- (2-THIAZOL-2-YL-PYRROLIDINE-1-CARBONYL) BENZAMIDE DERIVATIVES AND RELATED COMPOUNDS AS BETA-SECRETASE INHIBITORS FOR TREATING<br/>[FR] DÉRIVÉS DE (3-HYDROXY-4-AMINO-BUTAN-2-YL) -3- (2-THIAZOL-2-YL-PYRROLIDINE-1-CARBONYL) BENZAMIDE ET COMPOSÉS ASSOCIÉS UTILISÉS EN TANT QU'INHIBITEURS DE LA BÊTA-SÉCRÉTASE POUR LE TRAITEMENT
  申请人：COMENTIS INC

  公开号：WO2009042694A1

  公开（公告）日：2009-04-02

  The present invention provides novel beta-secretase inhibitors and methods for their use, including methods of treating of Alzheimer's disease. (Formula)

  本发明提供了新颖的β-分泌酶抑制剂及其使用方法，包括用于治疗阿尔茨海默病的方法。
• SUBSTITUTED HYDROXAMIC ACIDS AND USES THEREOF
  申请人：Blackburn Christopher

  公开号：US20110213003A1

  公开（公告）日：2011-09-01

  This invention provides compounds of formula (I): wherein X 1 , X 2 , X 3 , R 2 , R 4b , R 1 , and G have values as described in the specification, useful as inhibitors of HDAC6. The invention also provides pharmaceutical compositions comprising the compounds of the invention and methods of using the compositions in the treatment of proliferative, inflammatory, infectious, neurological or cardiovascular diseases or disorders.

  这项发明提供了式（I）的化合物： 其中X 1 ，X 2 ，X 3 ，R 2 ，R 4b ，R 1 和G的取值如规范中所述，可用作HDAC6的抑制剂。该发明还提供了包括该发明化合物的药物组合物，以及在治疗增殖性、炎症性、感染性、神经系统或心血管疾病或紊乱中使用这些组合物的方法。
• [EN] ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE<br/>[FR] MODULATEURS DE KINASES DE LYMPHOMES ANAPLASIQUES (ALK) ET METHODES D'UTILISATION
  申请人：EXELIXIS INC

  公开号：WO2005097765A1

  公开（公告）日：2005-10-20

  The present invention relates to compounds of the Formula I, wherein L, X, Y, Z, R1, R2, R3 and R4 are defined herein. The invention also provides methods of using the compounds for inhibition of kinases, more specifically ALK kinases. The invention provides compounds for modulating protein kinase enzymatic activity for modulating cellular activities such as proliferation, differentiation, programmed cell death, migration and chemoinvasion. Compounds of the invention inhibit, regulate and/or modulate kinase receptor signal transduction pathways related to the changes in cellular activities as mentioned above, and the invention includes compositions which contain these compounds, and methods of using them to treat kinase-dependent diseases and conditions; (Formula I).

  本发明涉及公式I的化合物，其中L、X、Y、Z、R1、R2、R3和R4在此被定义。本发明还提供了使用这些化合物抑制激酶，更具体地抑制ALK激酶的方法。本发明提供了用于调节蛋白激酶酶活性以调节细胞活动（如增殖、分化、程序性细胞死亡、迁移和化学入侵）的化合物。本发明的化合物抑制、调节和/或调节与上述细胞活动相关的激酶受体信号转导途径，本发明包括含有这些化合物的组合物和使用它们治疗激酶依赖性疾病和状况的方法；（公式I）。
• Non-peptide gnrh antagonists
  申请人：Roe Bryan Michael

  公开号：US20050222139A1

  公开（公告）日：2005-10-06

  Compounds according to general formula 1, wherein A 1 -A 3 are selected from A 5 and A 6 where A 5 is either ═CR 13 — or ═N— and A 6 is —NR 14 —, —O— or —S—; A 4 is either a covalent bond or A 5 , provided that when A 4 is a covalent bond one of A 1 -A 3 must be A 6 and the other two must be A 5 and when A 4 is A 5 then all of A 1 -A 3 must be A 5 ; R 1 is selected from H, NHY′ and COY 2 , in which case R 2 is H, or R 1 and R2 may both be methyl or together represent ═O; R 3 , R 4 and R 5 are each independently selected from H and lower alkyl groups; R 6 , R 7 , R 8 , R 9 , R 10 , R 11 and R 12 are each independently selected from H, lower alkyl groups, NH 2 , halogens (F, CI and Br) O-alkyl, CH 2 NM 2 and CF 3 ; R 13 is selected from H, F, CI Br, NO 2 , NH 2 , OH, Me, Et, OMe, NMe 2 and CF 3 ; R 14 is selected from H, methyl and ethyl; W is selected from ═CH— and ═N—; X is selected from CH 2 , O, S, SO 2 , NH and N lower alkyl; Y 1 is selected from CO-lower alkyl, CO(CH 2 ) b Y 3 , CO(CH 2 ) b COY 3 and CO(CH)NHCOY 3 , where b is 1-3; Y2 is selected from OR 15 , NR 16 R 17 and NH(CH 2 ) C COY 3 , where c is 1-3; Y 3 is selected from OR 15 and NR 16 R 17 ; R 15 is selected from H, lower alkyl and (CH 2 ) a R 16 , where a is 0-4; R 16 and R 17 are each independently selected from H, lower alkyl and (CH 2 ) a R 16 or together are —(CH 2 ) 2 -Z-(CH 2)2 —; R 18 is OH a phenyl group or an aromatic heterocycle selected from pyridyl, pyrimidinyl, pyrazinyl, furyl, thienyl, pyrrolyl, imidazolyl, pyrazolyl, oxazolyl, isoxazolyl, thiazolyl, isothiazolyl, triazolyl, oxadiazolyl and thiadiazolyl, each of which may optionally have a lower alkyl group substituent; and Z is selected from O, CH 2 , S, SO 2 , NH and N-lower alkyl, are new. They are useful in the treatment of breast and prostate cancer, endometriosis and benign prostate hyperplasia, in the regulation of fertility, and in in vitro fertilisation.

  化合物按照通式1进行选择，其中A1-A3选择自A5和A6，其中A5为═CR13—或═N—，A6为—NR14—，—O—或—S—；A4为共价键或A5，若A4为共价键，则A1-A3中必须有一个为A6，其余两个必须为A5，若A4为A5，则A1-A3全部必须为A5；R1选择自H、NHY′和COY2，此时R2为H，或者R1和R2都可以为甲基，或者一起代表═O；R3、R4和R5各自独立选择自H和较低的烷基基团；R6、R7、R8、R9、R10、R11和R12各自独立选择自H、较低的烷基基团、NH2、卤素（F、CI和Br）、O-烷基、CH2NM2和CF3；R13选择自H、F、CI、Br、NO2、NH2、OH、Me、Et、OMe、NMe2和CF3；R14选择自H、甲基和乙基；W选择自═CH—和═N—；X选择自CH2、O、S、SO2、NH和较低的烷基；Y1选择自CO-较低的烷基、CO(CH2)bY3、CO(CH2)bCOY3和CO(CH)NHCOY3，其中b为1-3；Y2选择自OR15、NR16R17和NH(CH2)CCOY3，其中c为1-3；Y3选择自OR15和NR16R17；R15选择自H、较低的烷基和(CH2)aR16，其中a为0-4；R16和R17各自独立选择自H、较低的烷基和(CH2)aR16，或者一起为—(CH2)2-Z-(CH2)2—；R18为OH、苯基或选择自吡啶基、嘧啶基、吡嗪基、呋喃基、噻吩基、吡咯基、咪唑基、吡唑基、噁唑基、异噁唑基、噻唑基、异噻唑基、三唑基、噁二唑基和噻二唑基的芳香杂环，每个都可以选择具有较低的烷基基团取代基；Z选择自O、CH2、S、SO2、NH和N-较低的烷基。它们在乳腺和前列腺癌、子宫内膜异位症和良性前列腺增生的治疗、生育调节以及体外受精方面有用。
• Non-peptide GnRH antagonists
  申请人：Roe Michael Bryan

  公开号：US20080255109A1

  公开（公告）日：2008-10-16

  Compounds according to general formula 1, wherein A 1 -A 3 are selected from A 5 and A 6 where A 5 is either ═CR 13 — or ═N— and A 6 is —NR 14 —, —O— or —S—; A 4 is either a covalent bond or A 5 , provided that when A 4 is a covalent bond one of A 1 -A 3 must be A 6 and the other two must be A 5 and when A 4 is A 5 then all of A 1 -A 3 must be A 5 ; R 1 is selected from H, NHY′ and COY 2 , in which case R 2 is H, or R 1 and R 2 may both be methyl or together represent ═O; R 3 , R 4 and R 5 are each independently selected from H and lower alkyl groups; R 6 , R 7 , R 8 , R 9 , R 10 , R 11 and R 12 are each independently selected from H, lower alkyl groups, NH 2 , halogens (F, Cl and Br) O-alkyl, CH 2 NM 2 and CF 3 ; R 13 is selected from H, F, Cl, Br, NO 2 , NH 2 , OH, Me, Et, OMe, NMe 2 and CF 3 ; R 14 is selected from H, methyl and ethyl; W is selected from ═CH— and ═N—; X is selected from CH 2 , O, S, SO 2 , NH and N-lower alkyl; Y 1 is selected from CO-lower alkyl, CO(CH 2 ) b Y 3 , CO(CH 2 ) b COY 3 and CO(CH 2 ) b NHCOY 3 , where b is 1-3; Y 2 is selected from OR 15 , NR 16 R 17 and NH(CH 2 ) c COY3, where c is 1-3; Y 3 is selected from OR 15 and NR 16 R 17 ; R 15 is selected from H, lower alkyl and (CH 2 ) a R 16 , where a is 0-4; R 16 and R 17 are each independently selected from H, lower alkyl and (CH 2 ) a R 16 or together are —(CH 2 ) 2 -Z-(CH 2 ) 2 —; R 18 is OH, a phenyl group or an aromatic heterocycle selected from pyridyl, pyrimidinyl, pyrazinyl, furyl, thienyl, pyrrolyl, imidazolyl, pyrazolyl, oxazolyl, isoxazolyl, thiazolyl, isothiazolyl, triazolyl, oxadiazolyl and thiadiazolyl, each of which may optionally have a lower alkyl group substituent; and Z is selected from O, CH 2 , S, SO 2 , NH and N-lower alkyl, are new. They are useful in the treatment of breast and prostate cancer, endometriosis and benign prostate hyperplasia, in the regulation of fertility, and in in vitro fertilisation.

  化合物的一般式为1，其中A1-A3从A5和A6中选择，其中A5是═CR13—或═N—，A6是—NR14—，—O—或—S—; A4是共价键或A5，如果A4是共价键，则A1-A3中必须有一个为A6，另外两个必须为A5，如果A4是A5，则A1-A3必须全部为A5; R1从H，NHY'和COY2中选择，此时R2为H，或者R1和R2都可以是甲基或者一起表示为═O; R3，R4和R5各自独立选择自H和较低的烷基基团; R6，R7，R8，R9，R10，R11和R12各自独立选择自H，较低的烷基基团，NH2，卤素（F，Cl和Br），O-烷基，CH2NM2和CF3; R13从H，F，Cl，Br，NO2，NH2，OH，Me，Et，OMe，NMe2和CF3中选择; R14从H，甲基和乙基中选择; W从═CH—和═N—中选择; X从CH2，O，S，SO2，NH和N-较低的烷基中选择; Y1从CO-较低的烷基，CO(CH2)bY3，CO(CH2)bCOY3和CO(CH2)bNHCOY3中选择，其中b为1-3; Y2从OR15，NR16R17和NH(CH2)cCOY3中选择，其中c为1-3; Y3从OR15和NR16R17中选择; R15从H，较低的烷基和(CH2)aR16中选择，其中a为0-4; R16和R17各自独立选择自H，较低的烷基和(CH2)aR16，或者一起为—(CH2)2-Z-(CH2)2—; R18为OH，苯基或从吡啶基，嘧啶基，吡嗪基，呋喃基，噻吩基，吡咯基，咪唑基，吡唑基，噁唑基，异噁唑基，噻唑基，异噻唑基，三唑基，噁二唑基和噻二唑基中选择的芳香杂环，每个芳香杂环可以选择有较低的烷基基团取代物; Z从O，CH2，S，SO2，NH和N-较低的烷基中选择。它们在乳腺癌和前列腺癌，子宫内膜异位症和良性前列腺增生的治疗，调节生育能力以及体外受精方面有用。

表征谱图