Name: Topoisomerase I inhibitor 11
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218849050
Cas No:2922723-28-0
常用名:Topoisomerase I inhibitor 11
IUPAC:1-{3-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylidene-3-oxopropyl}-5-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2-dihydropyridin-2-one
IUPAC:1-{3-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylidene-3-oxopropyl}-5-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2-dihydropyridin-2-one
InChI key:ZSEQRDBTVLOVPP-MPQUPPDSSA-N

分子式:C47H52N12O4
分子量:849.013
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCc1cnn2c(NCc3ccc(=O)n(CC(=C)C(=O)N4CCC[C@H](C4)n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc45)c3)cc(nc12)N1CCCC[C@H]1CCO
SMILES:CCc1cnn2c(NCc3ccc(=O)n(CC(=C)C(=O)N4CCC[C@H](C4)n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc45)c3)cc(nc12)N1CCCC[C@H]1CCO

Topoisomerase I inhibitor 11 effectively inhibits Topoisomerase I and has the capability to bind to BTK [1].

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