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.
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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 7
Topological polar surface area 81.07
Molecular weight 491.13
XLogP 4.9
No. Lipinski's rules broken 0
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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
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ALK receptor tyrosine kinase Hs Inhibitor Inhibition >7.0 pIC50 - 1
pIC50 >7.0 (IC50 <1x10-7 M) [1]
Description: This is a binned IC50 va;lue from the referenced patent