ravoxertinib   Click here for help

GtoPdb Ligand ID: 9229

Synonyms: example 39 [WO2013130976] | GDC-0994
PDB Ligand
Compound class: Synthetic organic
Comment: Ravoxertinib (GDC-0994) is an orally available, small molecule selective inhibitor of extracellular signal-regulated kinase 1/2 (ERK1/2) in early clinical development [1]. It is compound 22 in [1]. ERK1 is formally known as mitogen-activated protein kinase 3 (MAPK3) and ERK2 as mitogen-activated protein kinase 1 (MAPK1). GDC-0994 is example 39 claimed in patent WO2013130976 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 97.86
Molecular weight 440.12
XLogP 3.65
No. Lipinski's rules broken 0
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Canonical SMILES OCC(n1ccc(cc1=O)c1ccnc(n1)Nc1ccnn1C)c1ccc(c(c1)F)Cl
Isomeric SMILES OC[C@@H](n1ccc(cc1=O)c1ccnc(n1)Nc1ccnn1C)c1ccc(c(c1)F)Cl
InChI InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
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Molecular structure representations generated using Open Babel