Ligand id: 5697

Name: nilotinib

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Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 97.1
Molecular weight 529.18
XLogP 4.93
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

No information available.
Summary of Clinical Use
Used in the treatment of chronic myelogenous leukemia.
Marketed formulations contain nilotinib hydrochloride monohydrate (PubChem CID 16757572).
Mechanism Of Action and Pharmacodynamic Effects
Nilotinib is a potent inhibitor of the ABL tyrosine kinase activity of the BCR-ABL oncoprotein both in cell lines and in primary Philadelphia-chromosome positive leukemia cells. The substance binds with high affinity to the ATP-binding site of wild-type and 32/33 imatinib-resistant mutant forms of BCR-ABL. Nilotinib also targets c-Kit and PDGFR but has little or no effect against the majority of other protein kinases examined, including Src.
Peak concentrations of nilotinib are reached 3 hours after oral administration. Plasma protein binding is approximately 98%. Bioavailability of nilotinib is increased if administered after food.
Nilotinib is primarily metabolised by CYP3A4, with possible minor contribution from CYP2C8. None of the metabolites contribute significantly to the pharmacological activity of nilotinib.
More than 90% of the dose is eliminated within 7 days, mainly in feces.
Population pharmacokinetics
Pharmacokinetics of nilotinib are not significantly affected by age, body weight, race, or gender.
Organ function impairment
The effect of renal function impairment on the pharmacokinetics of nilotinib has not been investigated. Total exposure to nilotinib is increased with hepatic function impairment.
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