L-Glutamic acid,N-[3,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]

• 常用名: L-Glutamic acid,N-[3,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]
• 英文名: L-Glutamic acid,N-[3,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]
• CAS号: 528-74-5
• 分子量: 523.32900
• 密度: 1.637g/cm3
• 沸点: N/A
• 分子式: C₂₀H₂₀Cl₂N₈O₅
• 熔点: N/A
• 闪点: N/A

名称

• 英文名: (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

物理化学性质

• 密度: 1.637g/cm3
• 分子式: C₂₀H₂₀Cl₂N₈O₅
• 分子量: 523.32900
• 精确质量: 522.09300
• PSA: 210.54000
• LogP: 3.12850
• InChIKey: MCEHFIXEKNKSRW-LBPRGKRZSA-N
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)NC(CCC(=O)O)C(=O)O)cc1Cl
• 折射率: 1.739
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:5

  3.氢键受体数量:12

  4.可旋转化学键数量:9

  5.互变异构体数量:24

  6.拓扑分子极性表面积:211

  7.重原子数量:35

  8.表面电荷:0

  9.复杂度:770

  10.同位素原子数量:0

  11.确定原子立构中心数量:1

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

毒性和生态

靶点实验

查看更多实验

实验名称：Moderate liver toxicity, defined via clinical-chemistry results: ALT or AST serum act... 来源：ChEMBL 靶标：NON-PROTEIN TARGET External Id：CHEMBL3137722

实验名称：Highest frequency of moderate liver toxicity observed during clinical trials, express... 来源：ChEMBL 靶标：NON-PROTEIN TARGET External Id：CHEMBL3137723

实验名称：Acute liver toxicity defined via clinical observations and clear clinical-chemistry r... 来源：ChEMBL 靶标：N/A External Id：CHEMBL3137724

实验名称：Highest frequency of acute liver toxicity observed during clinical trials, expressed ... 来源：ChEMBL 靶标：NON-PROTEIN TARGET External Id：CHEMBL3137725

实验名称：Cytolytic liver toxicity, either proven histopathologically or where the ratio of max... 来源：ChEMBL 靶标：N/A External Id：CHEMBL3137726

实验名称：Choleostatic liver toxicity, either proven histopathologically or where the ratio of ... 来源：ChEMBL 靶标：N/A External Id：CHEMBL3137727

实验名称：Severe hepatitis, defined as possibly life-threatening liver failure or through clini... 来源：ChEMBL 靶标：N/A External Id：CHEMBL3137728

实验名称：Chronic liver disease either proven histopathologically, or through a chonic elevatio... 来源：ChEMBL 靶标：N/A External Id：CHEMBL3137729

实验名称：Cirrhosis, proven histopathologically. Value is number of references indexed. [column... 来源：ChEMBL 靶标：N/A External Id：CHEMBL3137730

实验名称：Granulomatous liver disease, proven histopathologically. Value is number of reference... 来源：ChEMBL 靶标：NON-PROTEIN TARGET External Id：CHEMBL3137731

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英文别名

• 3',5'-Dichloromethotrexate
• 3',5'-Dichloroamethopterin
• Dichloroamethopterin
• Methotrexate,dichloro
• DICHLOROMETHOTREXATE
• Amethopterin,3',5'-dichloro