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
SMILES / InChI / InChIKey
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
InChI Key OEBIHOVSAMBXIB-SJKOYZFVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6R,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
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
Search UniChem for chemical match using the InChIKey OEBIHOVSAMBXIB-SJKOYZFVSA-N
Search UniChem for chemicals with the same backbone OEBIHOVSAMBXIB