Name: SI-109
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212670399
Cas No:
常用名:SI-109
IUPAC:[(2-{[(5S,8S,10aR)-3-acetyl-8-{[(1S)-3-carbamoyl-1-[(diphenylmethyl)carbamoyl]propyl]carbamoyl}-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)difluoromethyl]phosphonic acid
IUPAC:[(2-{[(5S,8S,10aR)-3-acetyl-8-{[(1S)-3-carbamoyl-1-[(diphenylmethyl)carbamoyl]propyl]carbamoyl}-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)difluoromethyl]phosphonic acid
InChI key:HBICZHLVBCLHSV-VUCLUUCHSA-N

分子式:C40H44F2N7O9P
分子量:835.803
氢键供体数 (HBD):7
氢键受体数 (HBA):9
LogP:0.3306096
SMILES:CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)c1cc2cc(ccc2[nH]1)C(F)(F)P(O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c1ccccc1)c1ccccc1
SMILES:CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)c1cc2cc(ccc2[nH]1)C(F)(F)P(O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c1ccccc1)c1ccccc1

SI-109 is a potent inhibitor of STAT3 SH2 domain (Ki=9 nM),and with antitumor activity.

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