EN450   Click here for help

GtoPdb Ligand ID: 12636

Synonyms: EN-450
Compound class: Synthetic organic
Comment: A chemoproteomic approach identified EN450 as a molecular glue type degrader of the (oncogenic) transcription factor NF-κB1 [1]. It binds covalently to an E2 ubiquitin-conjugating enzyme (most likely UBE2D1 and UBE2D4), and this initiates the formation of a ternary complex with NF-κB1 that ultimately promotes proteasome-dependent degradation of NF-κB1. This mechanism impairs viability of leukemia cells in vitro.
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 74.86
Molecular weight 288.75
XLogP 0.31
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C=CC(=O)NC1=CC(=CC=C1Cl)S(=O)(=O)N(C)C
Isomeric SMILES CN(C)S(=O)(=O)C1=CC=C(Cl)C(NC(=O)C=C)=C1
InChI InChI=1S/C11H13ClN2O3S/c1-4-11(15)13-10-7-8(5-6-9(10)12)18(16,17)14(2)3/h4-7H,1H2,2-3H3,(H,13,15)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
CAS Registry No. 793719-01-4 (source: PubChem)
GtoPdb PubChem SID 479821426
PubChem CID 4877041
Search Google for chemical match using the InChIKey OXFXDOLAQBMOPH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OXFXDOLAQBMOPH
UniChem Compound Search for chemical match using the InChIKey OXFXDOLAQBMOPH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OXFXDOLAQBMOPH-UHFFFAOYSA-N