1223403-58-4 (LOXO-101,Larotrectinib)

结构式:
CAS号:
1223403-58-4
中文名称:
LOXO-101
英文名称:
Larotrectinib
分子式:
C21H22F2N6O2
分子量:
428.4352
简介:
Larotrectinib (LOXO-101) 是一种 ATP 竞争性的、口服选择性抑制剂,对原肌凝蛋白相关激酶 (TRK) 家族受体的三个亚型 (TRKA,B 和C) 具有纳摩尔级别的 50% 抑制浓度。

LOXO-101(1223403-58-4)名称与标识符

名称

中文别名:
拉罗替尼;LOXO-101;
英文别名:
LOXO-101;LOXO-101 ARRY-470;Larotrectinib;ARRY470;ARRY-470;LOXO 101;(3S)-N-[5-[(2R)-2-(2,5-Difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-1-pyrrolidinecarboxamide;PF9462I9HX;(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide;Vitrakvi;ARRY 470;1-Pyrrolidinecarboxamide, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-, (3S)-;1-Pyrrolidinecarboxamide, N-(5-((2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxy-, (3S)-;Larotrectinib [USAN:IN;Larotrectin;Larotrectinib [INN];(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;AKOS027338709;Larotrectinib (LOXO-101 free base);LAROTRECTINIB [USAN];C21H22F2N6O2;BDBM136597;CHEMBL3889654;CS-5722;NSC-785570;Larotrectinib (USAN/INN);example 14 (US8865698 B2);(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)-pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide;s5860;3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide;US8865698, 14;(S)-N-(5 -((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide;LAROTRECTINIB [WHO-DD];NSC801004;(3S)-N-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide;(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin -1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide;1223403-58-4;(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide;DB14723;NSC785570;UNII-PF9462I9HX;ARRY-470;ARRY 470 : LOXO-101; LOXO101; Larotrectinib;BAY-2757556;GTPL8909;BCP16262;BAY2757556;(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3 yl)-3-hydroxypyrrolidine-1-carboxamide;Larotrectinib [USAN:INN];AS-35231;EX-A1981;L01XE53;BRD-K36574127-001-01-3;NYNZQNWKBKUAII-KBXCAEBGSA-N;NSC-801004;LAROTRECTINIB [MI];MFCD28902192;larotrectinibum;DTXSID101020707;example 14 [US8865698 B2];(3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide;LOXO101;NS00133777;AC-33660;D11137;(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-pyrrolidine-1-carboxamide;(3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide;HY-12866;(3S)-N-(5-((2R)-2-(2,5-DIFLUOROPHENYL)PYRROLIDIN- 1-YL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)-3-HYDROXYPYRROLIDINE- 1-CARBOXAMIDE;ARRY-470; larotrectinib;Q27081513;EN300-7411765;(3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine- 1-carboxamide;SCHEMBL2241012;

标识符

MDL:
MFCD28902192
InChIKey:
NYNZQNWKBKUAII-KBXCAEBGSA-N
Inchi:
1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
SMILES:
FC1C([H])=C([H])C(=C([H])C=1[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])N1C1C([H])=C([H])N2C(=C(C([H])=N2)N([H])C(N2C([H])([H])C([H])([H])[C@@]([H])(C2([H])[H])O[H])=O)N=1)F

LOXO-101(1223403-58-4)物化性质

实验特性

  • 溶解度 : 几乎不溶 (0.029 g/L) (25 ºC),
  • 密度 : 1.55±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 428.17723029g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 3
  • 同位素质量 : 428.17723029g/mol
  • 重原子数量 : 31
  • 复杂度 : 659
  • 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) : 1.7
  • 拓扑分子极性表面积 : 86

LOXO-101(1223403-58-4)相关文献

LOXO-101(1223403-58-4)参考资料

Beilstein:
L172696
PubChem CID: