selitrectinib   Click here for help

GtoPdb Ligand ID: 10314

Synonyms: BAY 2731954 | BAY-2731954 | example 28 [WO2017075107A1] | LOXO-195 | LOXO195
Compound class: Synthetic organic
Comment: Selitrectinib (LOXO-195) is an oral tyrosine kinase inhibitor that is being developed by Loxo Oncology for antineoplastic potential [1]. Mechanistically it is a selective neurotrophic receptor tyrosine kinase (NTRK) inhibitor that is designed to overcome acquired resistance caused by kinase domain mutations in NTRK fusion-positive tumours.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 75.42
Molecular weight 380.18
XLogP 3.18
No. Lipinski's rules broken 0
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Canonical SMILES CC1CCc2ncc(cc2C2CCCN2c2nc3c(C(=O)N1)cnn3cc2)F
Isomeric SMILES C[C@@H]1CCc2ncc(cc2[C@H]2CCCN2c2nc3c(C(=O)N1)cnn3cc2)F
InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
1. Drilon A, Nagasubramanian R, Blake JF, Ku N, Tuch BB, Ebata K, Smith S, Lauriault V, Kolakowski GR, Brandhuber BJ et al.. (2017)
A Next-Generation TRK Kinase Inhibitor Overcomes Acquired Resistance to Prior TRK Kinase Inhibition in Patients with TRK Fusion-Positive Solid Tumors.
Cancer Discov, 7 (9): 963-972. [PMID:28578312]
2. Nanda N, Bilenker JH, Doebele RC, Blake JF, Kolakowski GR, Brandhuber BJ, Andrews SW. (2017)
Point mutations in trk inhibitor-resistant cancer and methods relating to the same.
Patent number: WO2017075107A1. Assignee: Array Biopharma Inc, Loxo Oncology Inc. Priority date: 26/10/2015. Publication date: 04/05/2017.