selpercatinib   Click here for help

GtoPdb Ligand ID: 10318

Synonyms: example 163 [WO2018071447A1] | LOXO-292 | LOXO292 | LY3527723 | Retevmo®
Approved drug
selpercatinib is an approved drug (FDA (2020), EMA (2021))
Compound class: Synthetic organic
Comment: Selpercatinib (LOXO-292) is a potent, selective and orally bioavailable ATP-competitive RET kinase inhibitor that was developed by Loxo Oncology. It inhibits wild-type RET, RET fusions,and RET carrying activating mutations and acquired resistance mutations [3]. This reference by Subbiah et al. contains preclinical and proof-of-concept data for LOXO-292. This compound was rationally designed to offer a novel therapeutic option for heavily pretreated, multikinase inhibitor-experienced patients whose tumours carry diverse RET alterations.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 112.04
Molecular weight 525.25
XLogP 4.01
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1cnn2c1c(cc(c2)OCC(O)(C)C)c1ccc(nc1)N1CC2CC(C1)N2Cc1ccc(nc1)OC
Isomeric SMILES N#Cc1cnn2c1c(cc(c2)OCC(O)(C)C)c1ccc(nc1)N1CC2CC(C1)N2Cc1ccc(nc1)OC
InChI InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3
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Molecular structure representations generated using Open Babel