unecritinib   Click here for help

GtoPdb Ligand ID: 12092

Synonyms: compound 18 [WO2013041038A1]
Compound class: Synthetic organic
Comment: We obtained the chemical structure for unecritinib from the WHO's proposed INN list 127 (21 July 2022). In this document it was described as a tyrosine kinase inhibitor and antineoplastic. It is one of the inventions claimed in patent WO2013041038A1 (Teligene Ltd.) [1]. Unecritinib was tested for anaplastic lymphoma kinase (ALK) inhibitory activity, as well as antiproliferative activity in biological assays.
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 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 81.07
Molecular weight 491.13
XLogP 4.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(=O)Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CCNCC1
Isomeric SMILES Clc1c(c(ccc1F)Cl)[C@@H](C)Oc1c(ncc(c1)c1cnn(c1)C1CCNCC1)NC(=O)C
InChI InChI=1S/C23H24Cl2FN5O2/c1-13(21-18(24)3-4-19(26)22(21)25)33-20-9-15(10-28-23(20)30-14(2)32)16-11-29-31(12-16)17-5-7-27-8-6-17/h3-4,9-13,17,27H,5-8H2,1-2H3,(H,28,30,32)/t13-/m1/s1
InChI Key HBWSXXBJOQKNBL-CYBMUJFWSA-N
References
1. Zhang D. (2013)
Pyridine compounds as inhibitors of kinase.
Patent number: WO2013041038A1. Assignee: Teligene Ltd.. Priority date: 21/09/2012. Publication date: 28/03/2013.