Ligand id: 7839

Name: ilginatinib

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 80.55
Molecular weight 389.18
XLogP 4.14
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Bioactivity Comments
A single activating somatic mutation in JAK2 (V617F) has been identified as one of the causes of myeloproliferative neoplasms (MPNs), including primary myelofibrosis. Inhibition of this mutated enzyme would therefore be likely to show efficacy in the stated conditions. Nakaya et al (2014) [1] report that NS-018 is 4.3-fold selective in inhibiting the growth of V617F carrying cells compared to wild type JAK2 carrying cells.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Janus kinase 2 Hs Inhibitor Inhibition 9.1 pIC50 - 2
pIC50 9.1 (IC50 7.2x10-10 M) [2]
tyrosine kinase 2 Hs Inhibitor Inhibition 7.7 pIC50 - 2
pIC50 7.7 (IC50 2.2x10-8 M) [2]
Janus kinase 1 Hs Inhibitor Inhibition 7.5 pIC50 - 2
pIC50 7.5 (IC50 3.3x10-8 M) [2]
Janus kinase 3 Hs Inhibitor Inhibition 7.4 pIC50 - 2
pIC50 7.4 (IC50 3.9x10-8 M) [2]