compound 27 [PMID: 24900635]   Click here for help

GtoPdb Ligand ID: 10133

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 27 is a potent inhibitor of receptor interacting serine/threonine kinase 1 (RIPK1) [1]. It is a type II inhibitor that is active against the DLG-out inactive conformation of the enzyme.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 106.07
Molecular weight 431.1
XLogP 3.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cc(ccc1F)C(F)(F)F)Nc1ccc(cc1)c1coc2c1c(N)ncn2
Isomeric SMILES O=C(Nc1cc(ccc1F)C(F)(F)F)Nc1ccc(cc1)c1coc2c1c(N)ncn2
InChI InChI=1S/C20H13F4N5O2/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
InChI Key KNDPXYAMINMLED-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Database Links Click here for help
BindingDB Ligand 15003
ChEMBL Ligand CHEMBL247228
GtoPdb PubChem SID 381118843
PubChem CID 10113568
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