Name: Ibrutinib-biotin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214314812
Cas No:1599432-18-4
常用名:Ibrutinib-biotin
别名:依鲁替尼-生物素
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'-[4-({4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-en-1-yl}(methyl)amino)butyl]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'-[4-({4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-en-1-yl}(methyl)amino)butyl]pentanediamide
InChI key:MZBZKVGVMZPBPH-PWTZALHMSA-N

分子式:C56H80N12O9S
分子量:1097.39
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CS[C@@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCN(C)CC=CC(=O)N3CCC[C@]([H])(C3)n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc34)[C@@]1([H])NC(=O)N2 |w:42.42|
SMILES:[H][C@]12CS[C@@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCN(C)CC=CC(=O)N3CCC[C@]([H])(C3)n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc34)[C@@]1([H])NC(=O)N2 |w:42.42|

Ibrutinib-biotin is a probe that consists of Ibrutinib linked to biotin via a long chain linker, has an IC50 of 0.755-1.02 nM for BTK.

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