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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10968 selitrectinib
Synonyms Click here for help
BAY 2731954 | BAY-2731954 | example 28 [WO2017075107A1] | LOXO-195 | LOXO195
Database Links Click here for help
CAS Registry No. 2097002-61-2 (source: WHO INN record)
GtoPdb PubChem SID 381744995
PubChem CID 129103609
Search Google for chemical match using the InChIKey OEBIHOVSAMBXIB-SJKOYZFVSA-N
Search Google for chemicals with the same backbone OEBIHOVSAMBXIB
Search PubMed clinical trials selitrectinib
Search PubMed titles selitrectinib
Search PubMed titles/abstracts selitrectinib
UniChem Compound Search for chemical match using the InChIKey OEBIHOVSAMBXIB-SJKOYZFVSA-N
UniChem Connectivity Search for chemical match using the InChIKey OEBIHOVSAMBXIB-SJKOYZFVSA-N