Ligand id: 8290

Name: entrectinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 85.52
Molecular weight 560.27
XLogP 5.94
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Awad MM, Shaw AT. (2014)
ALK inhibitors in non-small cell lung cancer: crizotinib and beyond.
Clin Adv Hematol Oncol, 12 (7): 429-39. [PMID:25322323]
2. Farago AF, Le LP, Zheng Z, Muzikansky A, Drilon A, Patel M, Bauer TM, Liu SV, Ou SH, Jackman D et al.. (2015)
Durable Clinical Response to Entrectinib in NTRK1-Rearranged Non-Small Cell Lung Cancer.
J Thorac Oncol, 10 (12): 1670-4. [PMID:26565381]
3. Fontana D, Ceccon M, Gambacorti-Passerini C, Mologni L. (2015)
Activity of second-generation ALK inhibitors against crizotinib-resistant mutants in an NPM-ALK model compared to EML4-ALK.
Cancer Med, 4 (7): 953-65. [PMID:25727400]
4. Rolfo C, Ruiz R, Giovannetti E, Gil-Bazo I, Russo A, Passiglia F, Giallombardo M, Peeters M, Raez L. (2015)
Entrectinib: a potent new TRK, ROS1, and ALK inhibitor.
Expert Opin Investig Drugs, 24 (11): 1493-500. [PMID:26457764]