Name: GSK046
Rating: 5 (10 reviews)

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HIT ID:HIT212661781
Cas No:2474876-09-8
常用名:GSK046
别名:iBET-BD2
IUPAC:4-acetamido-3-fluoro-5-[(1S)-1-phenylethoxy]-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
IUPAC:4-acetamido-3-fluoro-5-[(1S)-1-phenylethoxy]-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
InChI key:FRBRZGLUFOZRGD-JVPBZIDWSA-N

分子式:C23H27FN2O4
分子量:414.477
氢键供体数 (HBD):3
氢键受体数 (HBA):4
LogP:2.8239033
SMILES:C[C@H](Oc1cc(cc(F)c1NC(C)=O)C(=O)N[C@H]1CC[C@H](O)CC1)c1ccccc1 |wU:20.21,1.0,wD:17.17,(-8,-4.62,;-8,-3.08,;-6.67,-2.31,;-5.33,-3.08,;-5.33,-4.62,;-4,-5.39,;-2.67,-4.62,;-2.67,-3.08,;-1.33,-2.31,;-4,-2.31,;-4,-.77,;-5.33,,;-6.67,-.77,;-5.33,1.54,;-4,-6.93,;-5.33,-7.7,;-2.67,-7.7,;-2.67,-9.24,;-4,-10.01,;-4,-11.55,;-2.67,-12.32,;-2.67,-13.86,;-1.33,-11.55,;-1.33,-10.01,;-9.34,-2.31,;-10.67,-3.08,;-12,-2.31,;-12,-.77,;-10.67,,;-9.34,-.77,)|
SMILES:C[C@H](Oc1cc(cc(F)c1NC(C)=O)C(=O)N[C@H]1CC[C@H](O)CC1)c1ccccc1 |wU:20.21,1.0,wD:17.17,(-8,-4.62,;-8,-3.08,;-6.67,-2.31,;-5.33,-3.08,;-5.33,-4.62,;-4,-5.39,;-2.67,-4.62,;-2.67,-3.08,;-1.33,-2.31,;-4,-2.31,;-4,-.77,;-5.33,,;-6.67,-.77,;-5.33,1.54,;-4,-6.93,;-5.33,-7.7,;-2.67,-7.7,;-2.67,-9.24,;-4,-10.01,;-4,-11.55,;-2.67,-12.32,;-2.67,-13.86,;-1.33,-11.55,;-1.33,-10.01,;-9.34,-2.31,;-10.67,-3.08,;-12,-2.31,;-12,-.77,;-10.67,,;-9.34,-.77,)|

GSK046 (iBET-BD2) 是一种选择性和具有口服活性的 BET 蛋白 BD2溴结构域的抑制剂，对 BRD2 BD2、BRD3 BD2、BRD4 BD2 和 BRDT BD2的 IC50值为 264、98、49 和 214 nM，具有免疫调节活性。

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