2138498-18-5 (Diabzi STING agonist-1,Diabzi STING agonist-1)

CAS号:
2138498-18-5
中文名称:
Diabzi STING agonist-1
英文名称:
Diabzi STING agonist-1
分子式:
C42H51N13O7
分子量:
849.9372
简介:
diABZI STING agonist-1 Tautomerism (compound 3) 是一个选择性的干扰素基因刺激受体 (STING) 的激动剂,其在人和小鼠中的 EC50 值分别为 130 nM 和 186 nM。。

Diabzi STING agonist-1(2138498-18-5)名称与标识符

名称

英文别名:
STING agonist 3;diABZI STING agonist-1 (Tautomerism);diABZI STING agonist-1;STING agonist compound 3;L7DUG75C36;GTPL10128;diABZI STING agonist(compound 3);s8796;diABZI STING agonist-1 Tautomerism;1-[(2E)-4-[5-carbamoyl-2-(1-ethyl-3-methyl-1H-pyrazole-5-amido)-7-[3-(morpholin-4-yl)propoxy]-1H-1,3-benzodiazol-1-yl]but-2-en-1-yl]-2-(1-ethyl-3-methyl-1H-pyrazole-5-amido)-7-methoxy-1H-1,3-benzodiazole-5-carboxamide;1H-Benz;(E)-1-(4-(5-Carbamoyl-2-(1-ethyl-3-methyl-1H-pyrazole-5-carboxamido)-7-(3-morpholinopropoxy)-1H-benzo[d]imidazol-1-yl)but-2-en-1-yl)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carboxamido)-7-methoxy-1H-benzo[d]imidazole-5-carboxamide;1-[(2E)-4-[5-(Aminocarbonyl)-2-[[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]amino]-7-methoxy-1H-benzimidazol-1-yl]-2-buten-1-yl]-2-[[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]amino]-7-[3-(4-morpholinyl)propoxy]-1H-benzimidazole-5-carboxamide;DA-58118;2138299-33-7;STING agonist compound 1?;AKOS040732977;CS-0069533;(E)-1-((E)-4-((E)-5-carbamoyl-2-((1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino)-7-(3-morpholinopropoxy)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)but-2-en-1-yl)-2-((1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino)-7-methoxy-2,3-dihydro-1H-benzo[d]imidazole-5-carboxamide;CHEMBL4438309;SCHEMBL19436530;UNII-L7DUG75C36;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;diABZI;diABZI STING agonist 1 (compound 3);2138498-18-5;BDBM50509050;HY-112921;1H-BENZIMIDAZOLE-5-CARBOXAMIDE, 1-((2E)-4-((2E)-5-(AMINOCARBONYL)-2-(((1-ETHYL-3-METHYL-1H-PYRAZOL-5-YL)CARBONYL)IMINO)-2,3-DIHYDRO-7-METHOXY-1H-BENZIMIDAZOL-1-YL)-2-BUTEN-1-YL)-2-(((1-ETHYL-3-METHYL-1H-PYRAZOL-5-YL)CARBONYL)IMINO)-2,3-DIHYDRO-7-(3-(4-MORPHOLINYL)PROPOXY)-, (2E)-;1H-Benzimidazole-5-carboxamide, 1-((2E)-4-((2E)-5-(aminocarbonyl)-2-(((1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl)imino)-2,3-dihydro-7-methoxy-1H-benzimidazol-1-yl)-2-buten-1-yl)-2-(((1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl)imino)-2,3-dihydro-7-(3-(4-mo;Tautomerism;SCHEMBL22925629;diABZI STING agonist-3;G16485;compound 3 [PMID: 30405246];DA-52500;MS-31572;1H-Benzimidazole-5-carboxamide, 1-((2E)-4-(5-(aminocarbonyl)-2-(((1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl)amino)-7-methoxy-1H-benzimidazol-1-yl)-2-buten-1-yl)-2-(((1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl)amino)-7-(3-(4-morpholinyl)propoxy)-;

标识符

InChIKey:
JGLMVXWAHNTPRF-CMDGGOBGSA-N
Inchi:
1S/C42H51N13O7/c1-6-54-31(19-25(3)49-54)39(58)47-41-45-29-21-27(37(43)56)23-33(60-5)35(29)52(41)12-8-9-13-53-36-30(46-42(53)48-40(59)32-20-26(4)50-55(32)7-2)22-28(38(44)57)24-34(36)62-16-10-11-51-14-17-61-18-15-51/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,43,56)(H2,44,57)(H,45,47,58)(H,46,48,59)/b9-8+
SMILES:
O1C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])OC1=C([H])C(C(N([H])[H])=O)=C([H])C2=C1N(C(N([H])C(C1=C([H])C(C([H])([H])[H])=NN1C([H])([H])C([H])([H])[H])=O)=N2)C([H])([H])/C(/[H])=C(\[H])/C([H])([H])N1C(N([H])C(C2=C([H])C(C([H])([H])[H])=NN2C([H])([H])C([H])([H])[H])=O)=NC2C([H])=C(C(N([H])[H])=O)C([H])=C(C1=2)OC([H])([H])[H]

Diabzi STING agonist-1(2138498-18-5)物化性质

计算特性

  • 精确分子量 : 849.403441g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 18
  • 同位素质量 : 849.403441g/mol
  • 重原子数量 : 62
  • 复杂度 : 1570
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 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) : 1.9
  • 拓扑分子极性表面积 : 247
  • 分子量 : 849.9g/mol

Diabzi STING agonist-1(2138498-18-5)安全信息

Diabzi STING agonist-1(2138498-18-5)推荐厂家 更多厂家(6)