Dihydrodiol-Ibrutinib

For research use only. Not for therapeutic Use.

  • CAT Number: R014896
  • CAS Number: 1654820-87-7
  • Molecular Formula: C25H26N6O4
  • Molecular Weight: 474.51
  • Purity: ≥95%
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Dihydrodiol-Ibrutinib(Cat No.:R014896)is a major oxidative metabolite of Ibrutinib, a first-in-class covalent inhibitor of Bruton’s tyrosine kinase (BTK). Formed via CYP3A-mediated metabolism, this dihydrodiol derivative retains partial activity against BTK, though with reduced potency compared to the parent drug. Its presence contributes to the pharmacokinetic and pharmacodynamic profile of Ibrutinib in patients. Studying Dihydrodiol-Ibrutinib provides insights into drug metabolism, efficacy, and safety, particularly in oncology and immunology research. It serves as a useful reference compound for understanding metabolite contributions to targeted BTK inhibition in cancer therapy.


CAS Number 1654820-87-7
Synonyms

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one

Molecular Formula C25H26N6O4
Purity ≥95%
IUPAC Name 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
InChI InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1
InChIKey NWKPMPRXJGMTKQ-DIAVIDTQSA-N
SMILES C1C[C@H](CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
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