repotrectinib   Click here for help

GtoPdb Ligand ID: 10316

Synonyms: Augtyro® | example 93 [US20170334929A1] | TPX-0005 | TPX0005
Approved drug PDB Ligand
repotrectinib is an approved drug (FDA (2023))
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 mutations in these kinases [2-3]. The chemical structure is claimed as example 93 in TP Therapeutics' patent US20170334929A1 [1].
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2023))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10931 repotrectinib
Synonyms Click here for help
Augtyro® | example 93 [US20170334929A1] | TPX-0005 | TPX0005
Database Links Click here for help
CAS Registry No. 1802220-02-5 (source: WHO INN record)
GtoPdb PubChem SID 381744997
PubChem CID 135565923
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UniChem Compound Search for chemical match using the InChIKey FIKPXCOQUIZNHB-WDEREUQCSA-N
UniChem Connectivity Search for chemical match using the InChIKey FIKPXCOQUIZNHB-WDEREUQCSA-N