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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 384403668
PubChem CID 138393291
Search Google for chemical match using the InChIKey PETCZXAONWLUFT-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey PETCZXAONWLUFT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PETCZXAONWLUFT-UHFFFAOYSA-N