1914993-95-5 (GMI-1271,Sodium (1R,2R,3S,5R)-2-[(6-deoxy-α-L-galactopyranosyl)oxy]-3-ethyl-5-[(38-oxo-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxa-39-azahentetracontan-41-yl)carbamoyl]cyclohexyl 2-acetamido-3-O-[(1S)-1-car boxylato-2-cyclohexylethyl]-2-deoxy-β-D-galactopyranoside)

结构式:
CAS号:
1914993-95-5
中文名称:
GMI-1271
英文名称:
Sodium (1R,2R,3S,5R)-2-[(6-deoxy-α-L-galactopyranosyl)oxy]-3-ethyl-5-[(38-oxo-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxa-39-azahentetracontan-41-yl)carbamoyl]cyclohexyl 2-acetamido-3-O-[(1S)-1-car boxylato-2-cyclohexylethyl]-2-deoxy-β-D-galactopyranoside
分子式:
C60H108N3NaO27
分子量:
1326.49321269989
简介:
一种新型特异性糖模拟E-选择素拮抗剂,Kd为0.46 uM,IC50为1.75 uM;弱抑制L-选择素(IC50=2.9 uM),P-选择素>10 uM;不仅可以将AML细胞移出保护性生态位而且还阻断NF-κB活化并阻止这种E-选择素介导的化学抗性,从而增强标准化疗的治疗效果;也克服MM转移和化学抗性。

GMI-1271(1914993-95-5)名称与标识符

名称

英文别名:
Uproleselan sodium;17ZJN0Q4CJ;Uproleselan sodium (USAN);Uproleselan sodium [USAN];D11310;4,7,10,13,16,19,22,25,28,31,34,37-Dodecaoxaoctatriacontanamide, N-(2-((((1R,3R,4R,5S)-3-((2-(acetylamino)-3-O-((1S)-1-carboxy-2-cyclohexylethyl)-2-deoxy-beta-D-galactopyranosyl)oxy)-4-((6-deoxy-alpha-L-galactopyranosyl)oxy)-5-ethylcyclohexyl)carbonyl)amino)ethyl)-, sodium salt (1:1);Sodium (2S)-2-(((2R,3R,4R,5R,6R)-3-acetamido-2-(((1R,2R,3S,;Sodium (1R,2R,3S,5R)-2-[(6-deoxy-α-L-galactopyranosyl)oxy]-3-ethyl-5-[(38-oxo-2,5,8,11,14,17,20,23,2;Sodium (S)-2-(((2R,3R,4R,5R,6R)-3-acetamido-2-(((1R,2R,3S,5R)-3-ethyl-5-((38-oxo-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxa-39-azahentetracontan-41-yl)carbamoyl)-2-(((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)cyclohexyl)oxy)-5-;Uproleselan sodium);Sodium (2S)-2-(((2R,3R,4R,5R,6R)-3-acetamido-2-(((1R,2R,3S,5R)-5-((2-(4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxaoctatriacontanamido)ethyl)carbamoyl)-3-ethyl-2-(alpha-L-galactopyranosyloxy)cyclohexyl)oxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy;CS-0088679;Sodium (2S)-2-(((2R,3R,4R,5R,6R)-3-acetamido-2-(((1R,2R,3S,5R)-5-((2-(4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxaoctatriacontanamido)ethyl)carbamoyl)-3-ethyl-2-(alpha-L-galactopyranosyloxy)cyclohexyl)oxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy)-3-cyclohexylpropanoate;UNII-17ZJN0Q4CJ;ABI-701;GMI-1271 SODIUM;E-selectin antagonist gmi-1271;ABI701;Uproleselan (sodium);1914993-95-5;HY-109107A;CHEMBL3989975;

标识符

InChIKey:
PXEZBPFEQYCSGD-CVDXTIKBSA-M
Inchi:
1S/C60H109N3O27.Na/c1-5-44-38-45(39-46(55(44)90-60-54(70)53(69)51(67)41(2)86-60)88-59-50(63-42(3)65)56(52(68)48(40-64)89-59)87-47(58(72)73)37-43-9-7-6-8-10-43)57(71)62-13-12-61-49(66)11-14-75-17-18-77-21-22-79-25-26-81-29-30-83-33-34-85-36-35-84-32-31-82-28-27-80-24-23-78-20-19-76-16-15-74-4;/h41,43-48,50-56,59-60,64,67-70H,5-40H2,1-4H3,(H,61,66)(H,62,71)(H,63,65)(H,72,73);/q;+1/p-1/t41-,44-,45+,46+,47-,48+,50+,51+,52-,53+,54-,55+,56+,59+,60-;/m0./s1
SMILES:
[Na+].O([C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H](C(=O)[O-])CC1CCCCC1)NC(C)=O)[C@@H]1C[C@H](C(NCCNC(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)=O)=O)C[C@H](CC)[C@H]1O[C@H]1[C@H]([C@@H]([C@@H]([C@H](C)O1)O)O)O

GMI-1271(1914993-95-5)物化性质

计算特性

  • 精确分子量 : 1325.70678946g/mol
  • 氢键供体数量 : 8
  • 氢键受体数量 : 27
  • 可旋转化学键数量 : 52
  • 同位素质量 : 1325.70678946g/mol
  • 重原子数量 : 91
  • 复杂度 : 1870
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 15
  • 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 : 2
  • 拓扑分子极性表面积 : 386

GMI-1271(1914993-95-5)推荐厂家 更多厂家(2)

公司名称手机号/电话联系人QQ微信询单
广东翁江化学试剂有限公司 13927875076
0751-2815987
罗雪云 3007432263
询单
上海源溪生物科技有限公司 13564518121李经理 1724405207 询单