Name: CNX-500
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT212672066
Cas No:1202758-21-1
常用名:CNX-500
IUPAC:N-(3-{2-[2-(3-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}propoxy)ethoxy]ethoxy}propyl)-N'-(3-{3-[(5-methyl-4-{[3-(prop-2-enamido)phenyl]amino}pyrimidin-2-yl)amino]phenoxy}propyl)pentanediamide
IUPAC:N-(3-{2-[2-(3-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}propoxy)ethoxy]ethoxy}propyl)-N'-(3-{3-[(5-methyl-4-{[3-(prop-2-enamido)phenyl]amino}pyrimidin-2-yl)amino]phenoxy}propyl)pentanediamide
InChI key:SBOPEFHTOFMNSD-IAWMPOBQSA-N

分子式:C48H68N10O9S
分子量:961.19
氢键供体数 (HBD):8
氢键受体数 (HBA):13
LogP:2.8641965
SMILES:[H][C@]12CS[C@@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOc3cccc(Nc4ncc(C)c(Nc5cccc(NC(=O)C=C)c5)n4)c3)[C@@]1([H])NC(=O)N2
SMILES:[H][C@]12CS[C@@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOc3cccc(Nc4ncc(C)c(Nc5cccc(NC(=O)C=C)c5)n4)c3)[C@@]1([H])NC(=O)N2

CNX-500 is a probe consisting of a covalent Btk inhibitor chemically linked to biotin. CNX-500 has inhibitory activity against Btk (IC50: 0.5 nM) and the ability to form a covalent bond with Btk. CNX-500 has low inhibitory effects on kinase EGFR and upstream Src-family kinases.

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