edecesertib   Click here for help

GtoPdb Ligand ID: 12080

Compound class: Synthetic organic
Comment: We obtained the chemical structure for edecesertib from the WHO's proposed INN list 127 (21 July 2022). In this document it was described as a serine/ threonine kinase inhibitor and antineoplastic. This Chemical structure mapped to PubChem CID 147817927, and to Example 3 in patent WO2020014468A1 which claims the examples as interleukin-1 receptor-associated kinase-4 (IRAK4) inhibitors [1]. Based on Gilead's pipeline page they have an IRAK4 inhibitor GS-5718 in phase 1 development for potential in autoinflammatory diseases.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 139.13
Molecular weight 435.18
XLogP 2.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#C[C@H](Nc1cc(ncc1C(=O)NC[C@H](C(O)(C)C)F)c1ccc2n1ncc(c2)C#N)C
Isomeric SMILES C(#N)[C@@H](C)Nc1c(cnc(c1)c1ccc2n1ncc(c2)C#N)C(=O)NC[C@H](C(C)(C)O)F
InChI InChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31)/t13-,20-/m1/s1
InChI Key HORBHQPSWJRDSV-ZUOKHONESA-N
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Molecular structure representations generated using Open Babel