GNE-4997 | CAS 1705602-02-3 | AnyMole

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HIT212670235

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HIT212670235

HIT ID:HIT212670235
Cas No:1705602-02-3
常用名:GNE-4997
IUPAC:(4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxo-1lambda6-thian-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide
IUPAC:(4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxo-1lambda6-thian-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide
InChI key:JNRFIKALOWSUBG-DAVFGYKESA-N

分子式:C25H27F2N5O3S
分子量:515.58
氢键供体数 (HBD):2
氢键受体数 (HBA):5
LogP:3.1073775
SMILES:C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[C@@H]([C@H]4CCCCS4(=O)=O)c4ccccc4)c3C[C@@H]1C2(F)F
SMILES:C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[C@@H]([C@H]4CCCCS4(=O)=O)c4ccccc4)c3C[C@@H]1C2(F)F

GNE-4997 is a potent and selective inhibitor of the interleukin-2-inducible T-cell kinase (Ki: 0.09 nM). The correlation between the basicity of solubilizing elements in GNE-4997 and off-target antiproliferative effects decreases cytotoxicity.

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