Name: SF1126
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212673303
Cas No:936487-67-1
常用名:SF1126
IUPAC:4-{[(3-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-carboxylatoethyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}propanoyl)oxy]methyl}-4-(4-oxo-8-phenyl-4H-chromen-2-yl)morpholin-4-ium
IUPAC:4-{[(3-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-carboxylatoethyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}propanoyl)oxy]methyl}-4-(4-oxo-8-phenyl-4H-chromen-2-yl)morpholin-4-ium
InChI key:SVNJBEMPMKWDCO-KCHLEUMXSA-N

分子式:C39H48N8O14
分子量:852.855
氢键供体数 (HBD):9
氢键受体数 (HBA):16
LogP:-7.962278
SMILES:NC(=N)NCCC[C@H](NC(=O)CCC(=O)OC[N+]1(CCOCC1)c1cc(=O)c2cccc(-c3ccccc3)c2o1)C(=O)NCC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CO)C(O)=O
SMILES:NC(=N)NCCC[C@H](NC(=O)CCC(=O)OC[N+]1(CCOCC1)c1cc(=O)c2cccc(-c3ccccc3)c2o1)C(=O)NCC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CO)C(O)=O

SF1126 is a relevant pan and dual first-in-class PI3K/BRD4 inhibitor. SF1126 is an RGDS-conjugated LY294002 prodrug, which is designed to exhibit increased solubility and bind to specific integrins within the tumor compartment.

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