Name: DI-591
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT212667080
Cas No:2245887-38-9
常用名:DI-591
IUPAC:(2S)-N-[(1S)-1-cyclohexyl-2-[3-(morpholin-4-yl)propanamido]ethyl]-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-2-propanamidopropanamide
IUPAC:(2S)-N-[(1S)-1-cyclohexyl-2-[3-(morpholin-4-yl)propanamido]ethyl]-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-2-propanamidopropanamide
InChI key:CNJKDQGPBAWNRY-IZZNHLLZSA-N

分子式:C31H47N5O4S
分子量:585.81
氢键供体数 (HBD):3
氢键受体数 (HBA):6
LogP:3.526408
SMILES:CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)CCN1CCOCC1)C1CCCCC1
SMILES:CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)CCN1CCOCC1)C1CCCCC1

DI-591 is an effective, high-affinity and cell-permeability inhibitor for DCN1-UBC12 interaction. DI-591 binds to DCN1 and DCN2 with Ki values of 12 and nM and 10.4 nM, respectively, and has no obvious binding to DCN3, DCN4 and DCN5 proteins.

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