repotrectinib   

GtoPdb Ligand ID: 10316

Synonyms: example 93 [US20170334929A1] | TPX-0005 | TPX0005
Compound class: Synthetic organic
Comment: Repotrectinib (TPX-0005) is a next-generation oral ROS1/NTRK/ALK inhibitor that was rationally designed to overcome tumour resistance due to acquired solvent-front mutations in these kinases [2]. The chemical structure is claimed as example 93 in TP Therapeutics' patent US20170334929A1 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 80.55
Molecular weight 355.14
XLogP 3.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1CNC(=O)c2cnn3c2nc(NC(c2c(O1)ccc(c2)F)C)cc3
Isomeric SMILES C[C@H]1CNC(=O)c2cnn3c2nc(N[C@@H](c2c(O1)ccc(c2)F)C)cc3
InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
InChI Key FIKPXCOQUIZNHB-WDEREUQCSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
International Nonproprietary Names
INN number INN
10931 repotrectinib
Synonyms
example 93 [US20170334929A1] | TPX-0005 | TPX0005
Database Links
CAS Registry No. 1802220-02-5 (source: WHO INN record)
GtoPdb PubChem SID 381744997
PubChem CID 135565923
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