larotrectinib   Click here for help

GtoPdb Ligand ID: 8909

Synonyms: (S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide [3] | example 14 [US8865698 B2] [3] | LOXO-101 | Vitrakvi®
Approved drug
larotrectinib is an approved drug (FDA (2018), EMA (2019))
Compound class: Synthetic organic
Comment: Larotrectinib (LOXO-101) is an orally available, potent and selective inhibitor of the receptor tyrosine kinases of the TRK family [2-3]. In these referenced patents, data is provided for inhibition of neurotrophic tyrosine kinase, receptor, type 1 (NTRK1, a.k.a. TrkA) .
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 86
Molecular weight 428.18
XLogP 3.07
No. Lipinski's rules broken 0
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Canonical SMILES OC1CCN(C1)C(=O)Nc1cnn2c1nc(cc2)N1CCCC1c1cc(F)ccc1F
Isomeric SMILES O[C@H]1CCN(C1)C(=O)Nc1cnn2c1nc(cc2)N1CCC[C@@H]1c1cc(F)ccc1F
InChI InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
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Molecular structure representations generated using Open Babel