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

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214321132
Cas No:1654820-87-7
常用名:Dihydrodiol-Ibrutinib
IUPAC:1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
IUPAC:1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
InChI key:NWKPMPRXJGMTKQ-DIAVIDTQSA-N

分子式:C25H26N6O4
分子量:474.521
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C(O)CO
SMILES:Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C(O)CO

PCI 45227 is an active metabolite of the Bruton's tyrosine kinase inhibitor ibrutinib .1PCI 45227 is formed from ibrutinib by the cytochrome P450 (CYP) isoform CYP3A.

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