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2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylic acid | 1383628-29-2

中文名称
——
中文别名
——
英文名称
2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylic acid
英文别名
——
2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylic acid化学式
CAS
1383628-29-2
化学式
C17H11Cl2NO2S
mdl
——
分子量
364.252
InChiKey
ZTLGXQOCPUBBEH-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    476.1±45.0 °C(Predicted)
  • 密度:
    1.467±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    5.9
  • 重原子数:
    23
  • 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:
    91.6
  • 氢给体数:
    2
  • 氢受体数:
    4

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量
    • 1
    • 2
    • 3

反应信息

  • 作为反应物:
    参考文献:
    名称:
    Design, synthesis and biological evaluation of novel 3,4,5-trisubstituted aminothiophenes as inhibitors of p53–MDM2 interaction. Part 1
    摘要:
    A series of 3,4,5-trisubstituted aminothiophenes were designed, synthesized, and evaluated for their p53-MDM2 binding inhibitory potency and anti-proliferation activities against A549 and PC3 tumor cell lines. Fourteen compounds had appreciably improved MDM2 binding affinities than lead compound MCL0527 (3) and a few compounds showed comparable activities to that of Nutlin-3. Meanwhile, most of the 3,4,5-trisubstituted aminothiophenes displayed better or equivalent anti-proliferation activities against wild-type p53 cell line A549 compared to that of Nutlin-3. Over ten compounds exhibited desirable selective profiles of p53 status. Particularly, compounds 9, 16 and 18 displayed 22-, 6- and 22-fold selectivity of p53 status, respectively, much better than that of Nutlin-3 (fourfold). (C) 2013 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmc.2013.03.061
  • 作为产物:
    描述:
    、 sulfur 、 二乙胺 、 sodium hydroxide 作用下, 以 四氢呋喃乙醇 为溶剂, 生成 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylic acid
    参考文献:
    名称:
    Design, synthesis and biological evaluation of novel 3,4,5-trisubstituted aminothiophenes as inhibitors of p53–MDM2 interaction. Part 2
    摘要:
    Five series of novel 3,4,5-trisubstituted aminothiophene derivatives and analogs were designed and synthesized based on our previous studies. All target compounds were evaluated for their p53-MDM2 binding inhibitory activities and anti-proliferation activities against A549 and PC3 tumor cell lines. Twelve compounds displayed comparable p53-MDM2 binding inhibitory activities to that of Nutlin-3. Among them, compound 7a exhibited marked binding affinity (IC50 = 0.086 mu M). In addition, most target compounds showed potent anti-proliferation activities with IC50 values at low micromolar level. A good selective profile for wild-type p53 expression cell line was also observed. Molecular docking analysis was performed as well to predict possible binding modes of target compounds with MDM2. (C) 2013 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmc.2013.03.070
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同类化合物

()-2-(5-甲基-2-氧代苯并呋喃-3(2)-亚乙基)乙酸乙酯 (双(2,2,2-三氯乙基)) (乙基N-(1H-吲唑-3-基羰基)ethanehydrazonoate) (Z)-3-[[[2,4-二甲基-3-(乙氧羰基)吡咯-5-基]亚甲基]吲哚-2--2- (S)-(-)-5'-苄氧基苯基卡维地洛 (S)-(-)-2-(α-(叔丁基)甲胺)-1H-苯并咪唑 (S)-(-)-2-(α-甲基甲胺)-1H-苯并咪唑 (S)-氨氯地平-d4 (S)-8-氟苯并二氢吡喃-4-胺 (S)-4-(叔丁基)-2-(喹啉-2-基)-4,5-二氢噁唑 (S)-4-氯-1,2-环氧丁烷 (S)-3-(2-(二氟甲基)吡啶-4-基)-7-氟-3-(3-(嘧啶-5-基)苯基)-3H-异吲哚-1-胺 (S)-2-(环丁基氨基)-N-(3-(3,4-二氢异喹啉-2(1H)-基)-2-羟丙基)异烟酰胺 (SP-4-1)-二氯双(喹啉)-钯 (SP-4-1)-二氯双(1-苯基-1H-咪唑-κN3)-钯 (R,S)-可替宁N-氧化物-甲基-d3 (R,S)-六氢-3H-1,2,3-苯并噻唑-2,2-二氧化物-3-羧酸叔丁酯 (R)-(+)-5'-苄氧基卡维地洛 (R)-(+)-2,2'',6,6''-四甲氧基-4,4''-双(二苯基膦基)-3,3''-联吡啶(1,5-环辛二烯)铑(I)四氟硼酸盐 (R)-卡洛芬 (R)-N'-亚硝基尼古丁 (R)-DRF053二盐酸盐 (R)-4-异丙基-2-恶唑烷硫酮 (R)-3-甲基哌啶盐酸盐; (R)-2-苄基哌啶-1-羧酸叔丁酯 (N-(Boc)-2-吲哚基)二甲基硅烷醇钠 (N-{4-[(6-溴-2-氧代-1,3-苯并恶唑-3(2H)-基)磺酰基]苯基}乙酰胺) (E)-2-氰基-3-(5-(2-辛基-7-(4-(对甲苯基)-1,2,3,3a,4,8b-六氢环戊[b]吲哚-7-基)-2H-苯并[d][1,2,3]三唑-4-基)噻吩-2-基)丙烯酸 (E)-2-氰基-3-[5-(2,5-二氯苯基)呋喃-2-基]-N-喹啉-8-基丙-2-烯酰胺 (8α,9S)-(+)-9-氨基-七氢呋喃-6''-醇,值90% (6R,7R)-7-苯基乙酰胺基-3-[(Z)-2-(4-甲基噻唑-5-基)乙烯基]-3-头孢唑啉-4-羧酸二苯甲基酯 (6-羟基嘧啶-4-基)乙酸 (6,7-二甲氧基-4-(3,4,5-三甲氧基苯基)喹啉) (6,6-二甲基-3-(甲硫基)-1,6-二氢-1,2,4-三嗪-5(2H)-硫酮) (5aS,6R,9S,9aR)-5a,6,7,8,9,9a-六氢-6,11,11-三甲基-2-(2,3,4,5,6-五氟苯基)-6,9-甲基-4H-[1,2,4]三唑[3,4-c][1,4]苯并恶嗪四氟硼酸酯 (5R,Z)-3-(羟基((1R,2S,6S,8aS)-1,3,6-三甲基-2-((E)-prop-1-en-1-yl)-1,2,4a,5,6,7,8,8a-八氢萘-1-基)亚甲基)-5-(羟甲基)-1-甲基吡咯烷-2,4-二酮 (5E)-5-[(2,5-二甲基-1-吡啶-3-基-吡咯-3-基)亚甲基]-2-亚磺酰基-1,3-噻唑烷-4-酮 (5-(4-乙氧基-3-甲基苄基)-1,3-苯并二恶茂) (5-溴-3-吡啶基)[4-(1-吡咯烷基)-1-哌啶基]甲酮 (5-氯-2,1,3-苯并噻二唑-4-基)-氨基甲氨基硫代甲酸甲酯一氢碘 (5-氨基-6-氰基-7-甲基[1,2]噻唑并[4,5-b]吡啶-3-甲酰胺) (5-氨基-1,3,4-噻二唑-2-基)甲醇 (4aS-反式)-八氢-1H-吡咯并[3,4-b]吡啶 (4aS,9bR)-6-溴-2,3,4,4a,5,9b-六氢-1H-吡啶并[4,3-B]吲哚 (4S,4''S)-2,2''-环亚丙基双[4-叔丁基-4,5-二氢恶唑] (4-(4-氯苯基)硫代)-10-甲基-7H-benzimidazo(2,1-A)奔驰(德)isoquinolin-7一 (4-苄基-2-甲基-4-nitrodecahydropyrido〔1,2-a][1,4]二氮杂) (4-甲基环戊-1-烯-1-基)(吗啉-4-基)甲酮 (4-己基-2-甲基-4-nitrodecahydropyrido〔1,2-a][1,4]二氮杂) (4,5-二甲氧基-1,2,3,6-四氢哒嗪)