ralimetinib   Click here for help

GtoPdb Ligand ID: 7959

Synonyms: LY-2228820 | LY-2228820 free base | LY2228820
Compound class: Synthetic organic
Comment: Ralimetinib is a potent and selective, ATP-competitive inhibitor of p38 MAPK α and β (MAPK14 and MAPK11 respectively) [2,5]. The compound is delivered orally as the dimesylate salt (PubChem CID 11570805). It is compound 40 in Mader et al. (2008) [3].

SARS-CoV-2: p38 MAPK activity has been reported to be upregulated following SARS-CoV-2 infection of host cells in vitro. Ralimetinib produces an antiviral effect with an IC50 of 873 nM [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 85.41
Molecular weight 420.24
XLogP 5.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)c1nc([nH]c1c1ccc2c(n1)n(CC(C)(C)C)c(n2)N)C(C)(C)C
Isomeric SMILES Fc1ccc(cc1)c1nc([nH]c1c1ccc2c(n1)n(CC(C)(C)C)c(n2)N)C(C)(C)C
InChI InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
InChI Key XPPBBJCBDOEXDN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[2-tert-butyl-5-(4-fluorophenyl)-3H-imidazol-4-yl]-3-(2,2-dimethylpropyl)imidazo[5,4-b]pyridin-2-amine
International Nonproprietary Names Click here for help
INN number INN
9753 ralimetinib
Synonyms Click here for help
LY-2228820 | LY-2228820 free base | LY2228820
Database Links Click here for help
CAS Registry No. 862505-00-8
ChEMBL Ligand CHEMBL2364626
GtoPdb PubChem SID 249565642
PubChem CID 11539025
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