Name: JAK1-IN-4
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT212671936
Cas No:2091134-35-7
常用名:JAK1-IN-4
IUPAC:(2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-(3-{5-fluoro-2-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)propanamide
IUPAC:(2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-(3-{5-fluoro-2-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)propanamide
InChI key:HKMXSVZYKLTDAP-HZPDHXFCSA-N

分子式:C26H32FN9O2
分子量:521.601
氢键供体数 (HBD):3
氢键受体数 (HBA):8
LogP:2.9280937
SMILES:COc1nn(C)cc1Nc1ncc(F)c(n1)-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)[C@H](C)C3)cccc12
SMILES:COc1nn(C)cc1Nc1ncc(F)c(n1)-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)[C@H](C)C3)cccc12

JAK1-IN-4 is a selective JAK1 inhibitor (IC50s: 85 nM, 12.8 μM and >30 μM for JAK1, JAK2, and JAK3, respectively). JAK1-IN-4 inhibits STAT3 phosphorylation in NCI-H 1975 cells (IC50, 227 nM).

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