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MedKoo Cat#: 471184 | Name: PCI 45227
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

PCI 45227 is a metabolite of Ibrutinib. Ibrutinib is a highly selective Bruton’s tyrosine kinase (Btk) irreversible inhibitor.

Chemical Structure

PCI 45227
PCI 45227
CAS#1654820-87-7

Theoretical Analysis

MedKoo Cat#: 471184

Name: PCI 45227

CAS#: 1654820-87-7

Chemical Formula: C25H26N6O4

Exact Mass: 474.2020

Molecular Weight: 474.52

Elemental Analysis: C, 63.28; H, 5.52; N, 17.71; O, 13.49

Price and Availability

Size Price Availability Quantity
1mg USD 250.00 2 Weeks
5mg USD 700.00 2 Weeks
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Related CAS #
No Data
Synonym
PCI 45227, PCI45227; PCI-45227, Dihydrodiol Ibrutinib
IUPAC/Chemical Name
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2,3-dihydroxy-1-propanone
InChi Key
NWKPMPRXJGMTKQ-DIAVIDTQSA-N
InChi Code
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
SMILES Code
O=C(N1C[C@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C5=C(N)N=CN=C52)CCC1)C(O)CO
Appearance
Solid powder
Purity
>95% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 474.52 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Olkkola AM, Tapaninen T, Tornio A, Hauta-Aho M, Lapatto-Reiniluoto O, Neuvonen M, Kiiski JI, Neuvonen PJ, Niemi M, Backman JT. Posaconazole-ibrutinib interaction cannot be avoided by staggered dosing: How to optimize ibrutinib dose during posaconazole treatment. Br J Clin Pharmacol. 2024 Feb;90(2):557-567. doi: 10.1111/bcp.15932. Epub 2023 Nov 13. PMID: 37872104. 2: Xu B, Liang L, Jiang Y, Zhao Z. Investigating the ibrutinib resistance mechanism of L528W mutation on Bruton's tyrosine kinase via molecular dynamics simulations. J Mol Graph Model. 2024 Jan;126:108623. doi: 10.1016/j.jmgm.2023.108623. Epub 2023 Sep 12. PMID: 37716293. 3: Écsiová D, Šimkovič M, Uher M, Hroch M. High-throughput salting-out assisted liquid-liquid extraction using a 3D printed device and its application in the quantification of ibrutinib and its metabolite PCI-45227 in human serum. J Pharm Biomed Anal. 2022 Sep 20;219:114923. doi: 10.1016/j.jpba.2022.114923. Epub 2022 Jul 2. PMID: 35830774. 4: Jiang Z, Shi L, Zhang Y, Lin G, Wang Y. Simultaneous measurement of acalabrutinib, ibrutinib, and their metabolites in beagle dog plasma by UPLC- MS/MS and its application to a pharmacokinetic study. J Pharm Biomed Anal. 2020 Nov 30;191:113613. doi: 10.1016/j.jpba.2020.113613. Epub 2020 Sep 15. PMID: 32971496. 5: Beauvais D, Goossens JF, Boyle E, Allal B, Lafont T, Chatelut E, Herbaux C, Morschhauser F, Genay S, Odou P, Danel C. Development and validation of an UHPLC-MS/MS method for simultaneous quantification of ibrutinib and its dihydrodiol-metabolite in human cerebrospinal fluid. J Chromatogr B Analyt Technol Biomed Life Sci. 2018 Sep 1;1093-1094:158-166. doi: 10.1016/j.jchromb.2018.06.026. Epub 2018 Jun 15. PMID: 30029202. 6: de Jong J, Haddish-Berhane N, Hellemans P, Jiao J, Sukbuntherng J, Ouellet D. The pH-altering agent omeprazole affects rate but not the extent of ibrutinib exposure. Cancer Chemother Pharmacol. 2018 Aug;82(2):299-308. doi: 10.1007/s00280-018-3613-9. Epub 2018 Jun 7. PMID: 29882017. 7: Veeraraghavan S, Viswanadha S, Thappali S, Govindarajulu B, Vakkalanka S, Rangasamy M. Simultaneous quantification of lenalidomide, ibrutinib and its active metabolite PCI-45227 in rat plasma by LC-MS/MS: application to a pharmacokinetic study. J Pharm Biomed Anal. 2015 Mar 25;107:151-8. doi: 10.1016/j.jpba.2014.11.041. Epub 2014 Dec 25. PMID: 25594893. 8: Scheers E, Leclercq L, de Jong J, Bode N, Bockx M, Laenen A, Cuyckens F, Skee D, Murphy J, Sukbuntherng J, Mannens G. Absorption, metabolism, and excretion of oral ¹⁴C radiolabeled ibrutinib: an open-label, phase I, single-dose study in healthy men. Drug Metab Dispos. 2015 Feb;43(2):289-97. doi: 10.1124/dmd.114.060061. Epub 2014 Dec 8. PMID: 25488930.