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
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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)
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Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 15003
ChEMBL Ligand CHEMBL247228
GtoPdb PubChem SID 381118843
PubChem CID 10113568
Search Google for chemical match using the InChIKey KNDPXYAMINMLED-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey KNDPXYAMINMLED-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KNDPXYAMINMLED-UHFFFAOYSA-N