RIPK2 inhibitor 5   Click here for help

GtoPdb Ligand ID: 10419

Synonyms: compound 5 [PMID: 31265286]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound is a selective inhibitor of receptor interacting serine/threonine kinase 2 (RIPK2) [1-2]. It is the active metabolite of the phosphate ester prodrug RIPK2 inhibitor 3.
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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 7
Topological polar surface area 150.92
Molecular weight 458.11
XLogP 2.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCOc1cc2ncnc(c2cc1S(=O)(=O)C(C)(C)C)Nc1ccc2c(c1)ncs2
Isomeric SMILES OCCOc1cc2ncnc(c2cc1S(=O)(=O)C(C)(C)C)Nc1ccc2c(c1)ncs2
InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
InChI Key UHDOJINBFLDQJM-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel