Name: RET-IN-1
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212673029
Cas No:2222755-14-6
常用名:RET-IN-1
IUPAC:4-(5-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyrazin-2-yl)-6-{[(2R)-morpholin-2-yl]methoxy}pyrazolo[1,5-a]pyridine-3-carbonitrile
IUPAC:4-(5-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyrazin-2-yl)-6-{[(2R)-morpholin-2-yl]methoxy}pyrazolo[1,5-a]pyridine-3-carbonitrile
InChI key:GTQISTQEBXXLPC-UBVWURDFSA-N

分子式:C29H31N9O3
分子量:553.627
氢键供体数 (HBD):1
氢键受体数 (HBA):11
LogP:1.7773788
SMILES:COc1ccc(CN2C3CC2CN(C3)c2cnc(cn2)-c2cc(OC[C@H]3CNCCO3)cn3ncc(C#N)c23)cn1
SMILES:COc1ccc(CN2C3CC2CN(C3)c2cnc(cn2)-c2cc(OC[C@H]3CNCCO3)cn3ncc(C#N)c23)cn1

RET-IN-1 is a RET kinase inhibitor (IC50s: 1 nM, 7 nM, and 101 nM for RET (WT), RET (V804M) , and RET (G810R), respectively).

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