Name: CHMFL-BTK-01
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

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HIT ID:HIT212708420
Cas No:2095280-64-9
常用名:CHMFL-BTK-01
IUPAC:4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[4-(morpholine-4-carbonyl)-3-(prop-2-enamido)phenyl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
IUPAC:4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[4-(morpholine-4-carbonyl)-3-(prop-2-enamido)phenyl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
InChI key:UBXBHXGYYBYXOB-UHFFFAOYSA-N

分子式:C38H41N5O5
分子量:647.776
氢键供体数 (HBD):3
氢键受体数 (HBA):6
LogP:5.817772
SMILES:Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)c(=O)n(C)c1
SMILES:Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)c(=O)n(C)c1

CHMFL-BTK-01 is an irreversible inhibitor of BTK (IC50: 7 nM) and also potently inhibits BTK Y223 auto-phosphorylation.

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