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MedKoo CAT#: 407497
CAS#: 1022899-36-0
Description: PCI-33380 is a potent and irreversible Bruton's Tyrosine Kinase (BTK) inhibitor with a fluorescent probe. PCI-33380 was designed based on the ibrutinib scaffold and has been used in both cellular and in vivo studies that demonstrated the connection between the inhibitor binding event and phenotypic readouts of cellular responses due to the inhibition of Btk functions. Furthermore, the use of fluorescent probes in clinical trials has played an important role in determining the appropriate dosage of drugs for patients.
MedKoo Cat#: 407497
Name: PCI-33380
CAS#: 1022899-36-0
Chemical Formula: C46H52BF2N11O3
Exact Mass: 855.4316
Molecular Weight: 855.8028
Elemental Analysis: C, 64.56; H, 6.12; B, 1.26; F, 4.44; N, 18.00; O, 5.61
Synonym: PCI-33380; PCI 33380; PCI33380; EBP 883; EBP-883; EBP883; BMS 790052; BMS-790052; BMS790052.
IUPAC/Chemical Name: (E)-N-(2-(4-(4-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-4-oxobut-2-en-1-yl)piperazin-1-yl)ethyl)-3-(5,5-difluoro-7,9-dimethyl-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamide
InChi Key: YUGFMNZIROEBNV-YRNVUSSQSA-N
InChi Code: InChI=1S/C46H52BF2N11O3/c1-32-28-33(2)58-40(32)29-36-15-14-35(59(36)47(58,48)49)16-19-41(61)51-20-23-56-26-24-55(25-27-56)21-7-11-42(62)57-22-6-8-37(30-57)60-46-43(45(50)52-31-53-46)44(54-60)34-12-17-39(18-13-34)63-38-9-4-3-5-10-38/h3-5,7,9-15,17-18,28-29,31,37H,6,8,16,19-27,30H2,1-2H3,(H,51,61)(H2,50,52,53)/b11-7+
SMILES Code: O=C(NCCN1CCN(C/C=C/C(N2CC(N3N=C(C4=CC=C(OC5=CC=CC=C5)C=C4)C6=C(N)N=CN=C63)CCC2)=O)CC1)CCC7=CC=C8N7B(F)(F)[N]9=C(C)C=C(C)C9=C8
1. M MacPartlin1, A M Smith2, B J Druker1,3, L A Honigberg2 and M W Deininger. Bruton's tyrosine kinase is not essential for Bcr-Abl-mediated transformation of lymphoid or myeloid cells. Leukemia (2008) 22, 1354–1360; doi:10.1038/leu.2008.126;