edaxeterkib   Click here for help

GtoPdb Ligand ID: 11411

Synonyms: Example 104 [WO2015051341A1]
Compound class: Synthetic organic
Comment: This entry shows the chemical structure that was submitted to the WHO for the INN edaxeterkib, which is described as a tyrosine kinase inhibitor and antineoplastic. This same chemical structure is claimed in Kura Oncology's patent WO2015051341A1 as an ERK inhibitor (with prior art in WO2015051341A1, Araxes Pharma).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 99.27
Molecular weight 469.22
XLogP 3.19
No. Lipinski's rules broken 0
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Canonical SMILES COc1ncc(cn1)c1n[nH]c2c1cc1CN([C@@H]3CCCN(C3)Cc3ccccc3)C(=O)Nc1c2
Isomeric SMILES COc1ncc(cn1)c1n[nH]c2c1cc1CN([C@@H]3CCCN(C3)Cc3ccccc3)C(=O)Nc1c2
InChI InChI=1S/C26H27N7O2/c1-35-25-27-12-19(13-28-25)24-21-10-18-15-33(26(34)29-22(18)11-23(21)30-31-24)20-8-5-9-32(16-20)14-17-6-3-2-4-7-17/h2-4,6-7,10-13,20H,5,8-9,14-16H2,1H3,(H,29,34)(H,30,31)/t20-/m1/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mitogen-activated protein kinase 1 Hs Inhibitor Inhibition >7.3 pIC50 - 1
pIC50 >7.3 (IC50 <5x10-8 M) [1]
Description: Binned IC50 value from patent; determined using the proprietary Z'- LYTE kinase assay.