Name: MCL-1/BCL-2-IN-3
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212673224
Cas No:2163793-55-1
常用名:MCL-1/BCL-2-IN-3
IUPAC:methyl 5-[(2-{8-[(4-bromophenyl)sulfanyl]-2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}ethyl)carbamoyl]pentanoate
IUPAC:methyl 5-[(2-{8-[(4-bromophenyl)sulfanyl]-2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}ethyl)carbamoyl]pentanoate
InChI key:HZZXWFWVQWMGAR-UHFFFAOYSA-N

分子式:C27H25BrN2O5S
分子量:569.47
氢键供体数 (HBD):1
氢键受体数 (HBA):4
LogP:4.745835
SMILES:COC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(C1=O)c23
SMILES:COC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(C1=O)c23

MCL-1/BCL-2-IN-3 is a selective and potent Mcl-1 and Bcl-2 dual inhibitor with IC50s of 5.95 and 4.78 μM, respectiely.

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