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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10386 ravoxertinib
Synonyms Click here for help
example 39 [WO2013130976] | GDC-0994
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9657520
Reactome Reaction Reactome logo R-HSA-9657608
Other databases
BindingDB Ligand 120095
CAS Registry No. 1453848-26-4 (source: PubChem)
ChEMBL Ligand CHEMBL3544964
GtoPdb PubChem SID 315661304
PubChem CID 71727581
Search Google for chemical match using the InChIKey RZUOCXOYPYGSKL-GOSISDBHSA-N
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Search PubMed clinical trials ravoxertinib
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SynPHARM 83697 (in complex with mitogen-activated protein kinase 1)
UniChem Compound Search for chemical match using the InChIKey RZUOCXOYPYGSKL-GOSISDBHSA-N
UniChem Connectivity Search for chemical match using the InChIKey RZUOCXOYPYGSKL-GOSISDBHSA-N