Name: Dot1L-IN-1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212667131
Cas No:2088518-50-5
常用名:Dot1L-IN-1
IUPAC:2-({[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}amino)-N-(3-{methyl[(3R)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]amino}propyl)acetamide
IUPAC:2-({[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}amino)-N-(3-{methyl[(3R)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]amino}propyl)acetamide
InChI key:XASXTBSHBDYHAT-JOCHJYFZSA-N

分子式:C32H36ClN9O2S
分子量:646.21
氢键供体数 (HBD):4
氢键受体数 (HBA):7
LogP:3.7938967
SMILES:CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12
SMILES:CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12

The Ki value of DOT1L-in-1 is 2pm.It is a highly effective, selective and novel Dot1L inhibitor.

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