Drug Information

General Information
Drug ID
DR01270
Drug Name
Ibrutinib
Synonyms
Ibrutinib (BTK inhibitor); PCI-32765
Drug Type
Small molecular drug
Indication Chronic lymphocytic leukemia [ICD11:2A82.0] Approved [1]
Mantle cell lymphoma [ICD11:2A85.5] Approved [1]
Waldenstrom's macroglobulinemia [ICD11:2A85.4] Approved [1]
Structure
3D MOL 2D MOL
Formula
C25H24N6O2
Canonical SMILES
C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
InChIKey
XYFPWWZEPKGCCK-GOSISDBHSA-N
CAS Number
CAS 936563-96-1
Pharmaceutical Properties Molecular Weight 440.5 Topological Polar Surface Area 99.2
Heavy Atom Count 33 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
XLogP
3.6
PubChem CID
24821094
PubChem SID
49837088 ,57132050 ,123051065 ,124898784 ,124898785 ,136940589 ,136961336 ,137472671 ,152258295 ,160647134 ,162202692 ,163312254 ,163679284 ,164045821 ,164193915 ,165245631 ,171572071 ,172919350 ,174007139 ,175267389 ,176250273 ,178103494 ,184611713 ,184816969 ,189025882 ,198993428 ,215784879 ,223375297 ,223485070 ,223600477 ,223685684 ,223704724 ,224184328 ,226558356 ,242585660 ,247523488 ,249736825 ,251971042 ,252088605 ,252110183 ,252160516 ,252215999 ,252451849
ChEBI ID
CHEBI:76612
TTD Drug ID
D09KTS
DT(s) Transporting This Drug P-GP Transporter Info P-glycoprotein 1 Substrate [2]
References
1 Ibrutinib was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019)
2 P-Glycoprotein (MDR1/ABCB1) Restricts Brain Penetration of the Bruton's Tyrosine Kinase Inhibitor Ibrutinib, While Cytochrome P450-3A (CYP3A) Limits Its Oral Bioavailability. Mol Pharm. 2018 Nov 5;15(11):5124-5134.

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