zeteletinib   Click here for help

GtoPdb Ligand ID: 11416

Synonyms: Example 3 [WO2018060714A1]
Compound class: Synthetic organic
Comment: This entry was generated from the chemical structure for the INN zeteletinib, which resolved via PubChem and SureChEMBL to Daiichi Sankyo patent WO2018060714A1 [1]. The compounds in this patent are claimed as RET kinase inhibitors, principally for the treatment of proliferative diseases. The zeteletinib structure is claimed as Example 3. In the absence of formal name>structure disclosure we have been unable to determine the clinical development stage of this compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 99.37
Molecular weight 500.17
XLogP 4.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2cc(cnc2cc1OC)c1ccc(cn1)CC(=O)Nc1onc(c1)C(C(F)(F)F)(C)C
Isomeric SMILES COc1cc2cc(cnc2cc1OC)c1ccc(cn1)CC(=O)Nc1onc(c1)C(C(F)(F)F)(C)C
InChI InChI=1S/C25H23F3N4O4/c1-24(2,25(26,27)28)21-11-23(36-32-21)31-22(33)7-14-5-6-17(29-12-14)16-8-15-9-19(34-3)20(35-4)10-18(15)30-13-16/h5-6,8-13H,7H2,1-4H3,(H,31,33)
InChI Key KOLQINCWMXQEOF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[6-(6,7-dimethoxyquinolin-3-yl)pyridin-3-yl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]acetamide
International Nonproprietary Names Click here for help
INN number INN
11523 zeteletinib
Synonyms Click here for help
Example 3 [WO2018060714A1]
Database Links Click here for help
CAS Registry No. 2216753-97-6 (source: WHO INN record)
GtoPdb PubChem SID 440816785
PubChem CID 134391533
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