Name: Mcl1-IN-9
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212673231
Cas No:1810769-31-3
常用名:Mcl1-IN-9
IUPAC:3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H,2H,3H,4H,5H-[1,4]diazepino[1,2-a]indol-2-yl}methyl)benzoic acid
IUPAC:3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H,2H,3H,4H,5H-[1,4]diazepino[1,2-a]indol-2-yl}methyl)benzoic acid
InChI key:VMBSCFPYXBSHSU-UHFFFAOYSA-N

分子式:C37H39ClN4O4
分子量:639.19
氢键供体数 (HBD):1
氢键受体数 (HBA):5
LogP:6.788284
SMILES:Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCCn3c12
SMILES:Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCCn3c12

Mcl1-IN-9 is a potent myeloid cell leukemia-1 (Mcl-1) Inhibitor with an IC50 of 446 nM in reengineered BCR-ABL+ B-ALL cells and a Ki of 0.03 nM.

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