Ligand id: 5714

Name: NVP-TAE684

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 111.31
Molecular weight 613.26
XLogP 5.55
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Bioactivity Comments
In vitro experiments using NVP-TAE684 with Karpas-299 cells (a cell line isolated from ALK-positive ALCL tumors expressing the NPM-ALK fusion) and SU-DHL-1 cells provides IC50 values in the 2-5nM range for anti-proliferative effect [2-3]. Apart from the data from HTS screens of kinase inhibitors we have been unable to find affinity data for this compound measured with recombinant ALK protein.
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ALK receptor tyrosine kinase Hs Inhibitor Inhibition 9.0 pKd - 1
pKd 9.0 (Kd 1.1x10-9 M) [1]