RIPK3 inhibitor 18   Click here for help

GtoPdb Ligand ID: 10389

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 18 is a type II DFG-out RIPK3 inhibitor [2]. It was identified by a team in Bristol-Myers Squibb Research & Development laboratories.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 101.8
Molecular weight 512.19
XLogP 4.85
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C1CC1)Nc1nccc(c1)Oc1ccc(c(c1C)C)NC(=O)c1cccn(c1=O)c1ccc(cc1)F
Isomeric SMILES O=C(C1CC1)Nc1nccc(c1)Oc1ccc(c(c1C)C)NC(=O)c1cccn(c1=O)c1ccc(cc1)F
InChI InChI=1S/C29H25FN4O4/c1-17-18(2)25(38-22-13-14-31-26(16-22)33-27(35)19-5-6-19)12-11-24(17)32-28(36)23-4-3-15-34(29(23)37)21-9-7-20(30)8-10-21/h3-4,7-16,19H,5-6H2,1-2H3,(H,32,36)(H,31,33,35)
Immunopharmacology Comments
RIPK1, RIPK3 and MLKL which form the necrosome complex are targets of drug development, principally for immunomodulator (anti-inflammatory) potential [1,3].