2064292-12-0 (化合物A1874,A1874)

CAS号:
2064292-12-0
中文名称:
化合物A1874
英文名称:
A1874
分子式:
C58H62Cl3F2N9O7S
分子量:
1173.58979654312
简介:
A1874 是一种以 nutlin(MDM2 配体)为基础的、BRD4-降解的 PROTAC,DC50 值为 32 nM (诱导细胞内的 BRD4 降解)。有效抑制多种癌细胞增殖。

化合物A1874(2064292-12-0)名称与标识符

名称

英文别名:
A1874;s8785;(2R,3S,4R,5S)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[2-[2-[2-[2-[[2-[(9S)-7-(;(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcar;(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide;DA-70421;EX-A3905;(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(4-((1-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-2-oxo-6,9,12-trioxa-3-azatetradecan-14-yl)carbamoyl)-2-methoxyphenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamide;CHEMBL4466284;SCHEMBL18391634;CS-0082007;GLXC-20913;(6S)-N-[1-[4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl]carbonyl]amino]-3-methoxyphenyl]-1-oxo-5,8,11-trioxa-2-azatridec-13-yl]-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide;2064292-12-0;HY-114305;A1874?;(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-{4-[(2-{2-[2-(2-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0(2),?]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}ethoxy)ethoxy]ethoxy}ethyl)carbamoyl]-2-methoxyphenyl}-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide;F88698;(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-{4-[(2-{2-[2-(2-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}ethoxy)ethoxy]ethoxy}ethyl)carb;

标识符

MDL:
MFCD31813733
InChIKey:
IPNTVOAQOGRLQB-JJMBTQCASA-N
Inchi:
1S/C58H62Cl3F2N9O7S/c1-32-33(2)80-56-48(32)51(35-11-14-37(59)15-12-35)67-44(53-71-70-34(3)72(53)56)29-47(73)65-19-21-77-23-25-79-26-24-78-22-20-66-54(74)36-13-18-43(45(27-36)76-7)68-55(75)52-49(39-9-8-10-41(61)50(39)63)58(31-64,46(69-52)30-57(4,5)6)40-17-16-38(60)28-42(40)62/h8-18,27-28,44,46,49,52,69H,19-26,29-30H2,1-7H3,(H,65,73)(H,66,74)(H,68,75)/t44-,46-,49-,52+,58-/m0/s1
SMILES:
ClC1=CC=CC(=C1F)[C@H]1[C@H](C(NC2C=CC(C(NCCOCCOCCOCCNC(C[C@H]3C4=NN=C(C)N4C4=C(C(C)=C(C)S4)C(C4C=CC(=CC=4)Cl)=N3)=O)=O)=CC=2OC)=O)N[C@@H](CC(C)(C)C)[C@]1(C#N)C1C=CC(=CC=1F)Cl

化合物A1874(2064292-12-0)物化性质

计算特性

  • 精确分子量 : 1171.352656g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 23
  • 同位素质量 : 1171.352656g/mol
  • 重原子数量 : 80
  • 复杂度 : 2150
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : 8.9
  • 拓扑分子极性表面积 : 231