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[(4R,5S)-4,5-双(4-氯苯基)-2-[4-(1,1-二甲基乙基)-2-乙氧基苯基]-4,5-二氢-4,5-二甲基-1H-咪唑-1-基][4-[3-(甲磺酰基)丙基]-1-哌嗪基]甲酮 | 939981-39-2

[(4R,5S)-4,5-双(4-氯苯基)-2-[4-(1,1-二甲基乙基)-2-乙氧基苯基]-4,5-二氢-4,5-二甲基-1H-咪唑-1-基][4-[3-(甲磺酰基)丙基]-1-哌嗪基]甲酮
RG7112
939981-39-2
C38H48Cl2N4O4S
727.783126831055
简介
RG7112 是有效的、选择性的、第一个用于临床的、可口服的、可透过血脑屏障的、 MDM2-p53 抑制剂,IC50 值为 18 nM,结合到MDM2 的KD 值为 11 nM.
名称和标识符
MDL MFCD29905459
InChIKey QBGKPEROWUKSBK-QPPIDDCLSA-N
Inchi 1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
SMILES C[C@]1([C@@](C2C=CC(Cl)=CC=2)(C)N=C(C2C=CC(C(C)(C)C)=CC=2OCC)N1C(N1CCN(CCCS(=O)(=O)C)CC1)=O)C1C=CC(Cl)=CC=1
别名信息
- 中文别名 -
  • [(4R,5S)-4,5-双(4-氯苯基)-2-[4-(1,1-二甲基乙基)-2-乙氧基苯基]-4,5-二氢-4,5-二甲基-1H-咪唑-1-基][4-[3-(甲磺酰基)丙基]-1-哌嗪基]甲酮
  • (4R,5S)-4,5-双(4-氯苯基)-2-[4-(1,1-二甲基乙基)-2-乙氧基苯基]-4,5-二氢-4,5-二甲基-1H-咪唑-1-基][4-[3-(甲磺酰基)丙基]-1-哌嗪基]甲酮
  • [(4R,5S)-4,5-双(4-氯苯基)-2-[4-(1,1-二甲基乙基)-2-乙氧基苯基]-4,5-二氢-4,5-二甲基-1H-咪唑-1-基][4-[3-(甲磺酰基)丙基]-1-哌嗪基...
  • [(4R,5s)-4,5-双(4-氯苯基)-2-[4-(1,1-二甲基乙基)-2-乙氧基苯基]-4,5-二氢-4,5-二甲基-1H-咪唑-1-基][4-[3-(甲基磺酰基)丙基]-1-哌嗪]甲酮
- 英文别名 -
  • [(4R,5S)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl][4-[3-(methylsulfonyl)propyl]-1-piperazinyl]methanone
  • RG7112
  • [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
  • METHANONE, [(4R,5S)-4,5-BIS(4-CHLOROPHENYL)-2-[4-(1,1-DIMETHYLETHYL)-2-ETHOXYPHENYL]-4,5-DIHYDRO-4,5-DIMETHYL-1H-IMIDAZ...
  • (4S,5R)-1-[[4,5-bis(4-chlorophenyl)-2-[4-(tert-butyl)-2-ethoxy-phenyl]-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]-carbonyl]-4-[3-(methylsulfonyl)-propyl]-piperazine
  • (4S,5R)-1-[4-[[4,5-bis(4-chlorophenyl)-2-[4-(tert-butyl)-2-ethoxy-phenyl]-4,5-dimethyl-4,5-dihy
  • [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydroimidazol-1-yl][4-(3-methanesulfonylpropyl)piperazin-1-yl]methanone
  • CS-0330
  • RG-7112
  • UNII-Q8MI0X869M
  • RO5045337
  • Q8MI0X869M
  • RG 7112
  • Ro 5045337
  • GTPL9599
  • BCP07937
  • BDBM50434287
  • s7030
  • DB14793
  • SB19057
  • AK251228
  • RG7112 (RO5045337)
  • R 7112
  • A11523
  • Q27287118
  • Methanone, [(4S,5R)-4,
  • ((4S,5R)-2-(4-(tert-Butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl)(4-(3-(methylsulfonyl)propyl)piperazin-1-yl)methanone
  • NSC809100
  • s703
  • [(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl][4-[3-(methylsulfonyl)propyl]-1-piperazinyl]methanone (ACI)
  • RO 5045337
物化性质
实验特性
LogP 8.08500
PSA 90.90000
密度 1.23
计算特性
精确分子量 726.27700
氢键供体数量 0
氢键受体数量 6
可旋转化学键数量 10
同位素质量 726.2773326 g/mol
重原子数量 49
复杂度 1260
同位素原子数量 0
确定原子立构中心数量 2
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 7.3
拓扑分子极性表面积 90.9
分子量 727.8
合成路线

合成路线:1 步

反应条件:
参考文献:
Discovery of RG7112: A Small-Molecule MDM2 Inhibitor in Clinical Development
Vu, Binh; Wovkulich, Peter; Pizzolato, Giacomo; Lovey, Allen; Ding, Qingjie; et al, ACS Medicinal Chemistry Letters, 2013, 4(5), 466-469

合成路线:1 步

参考文献:
Application of PAT tools for the safe and reliable production of a dihydro-1H-imidazole
Barrios Sosa, Ana C.; Conway, Ryan; Williamson, R. Thomas; Suchy, James P.; Edwards, William; et al, Organic Process Research & Development, 2011, 15(6), 1458-1463

合成路线:1 步

反应条件:
参考文献:
Preparation of 2,4,5-triphenyl imidazoline derivatives as inhibitors of the interaction between p53 and MDM2 proteins for use as anticancer agents
, World Intellectual Property Organization, , ,

合成路线:1 步

参考文献:
Preparation as heterocyclic compounds as protein tyrosine kinase 6 (PTK6) degradation / disruption compounds and methods of use
, World Intellectual Property Organization, , ,

合成路线:1 步

反应条件:
参考文献:
Small-Molecule Inhibitors of the MDM2-p53 Protein-Protein Interaction (MDM2 Inhibitors) in Clinical Trials for Cancer Treatment
Zhao, Yujun; Aguilar, Angelo; Bernard, Denzil; Wang, Shaomeng, Journal of Medicinal Chemistry, 2015, 58(3), 1038-1052

合成路线:1 步

反应条件:
参考文献:
Deconstruction of a Nutlin: Dissecting the Binding Determinants of a Potent Protein-Protein Interaction Inhibitor
Fry, David C.; Wartchow, Charles; Graves, Bradford; Janson, Cheryl; Lukacs, Christine; et al, ACS Medicinal Chemistry Letters, 2013, 4(7), 660-665

合成路线:1 步

参考文献:
Technology for modular assembly of cell-penetrating peptide-mediated polypeptide or microprotein targeting chimera, and use thereof
, World Intellectual Property Organization, , ,
[(4R,5S)-4,5-双(4-氯苯基)-2-[4-(1,1-二甲基乙基)-2-乙氧基苯基]-4,5-二氢-4,5-二甲基-1H-咪唑-1-基][4-[3-(甲磺酰基)丙基]-1-哌嗪基]甲酮推荐生产厂家
与[(4R,5S)-4,5-双(4-氯苯基)-2-[4-(1,1-二甲基乙基)-2-乙氧基苯基]-4,5-二氢-4,5-二甲基-1H-咪唑-1-基][4-[3-(甲磺酰基)丙基]-1-哌嗪基]甲酮相关的问答
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