SR-1114   Click here for help

GtoPdb Ligand ID: 11542

Synonyms: compound 4 [Garnar-Wortzel et al., 2021]
Compound class: Synthetic organic
Comment: SR-1114 is an ENL PROTAC degrader that was developed as part of the same study into ENL as an AML therapeutic target as the small molecule inhibitor SR-0813 [1]. Both SR-1114 and SR-0813 disrupt the transcriptional function of ENL. SR-1114 achieves this by directing ENL for cereblon-dependent degradation. SR-1114-induced ENL degradation is rapid, but reversible upon withdrawl of SR-1114, and leads to suppression of multiple ENL target genes (e.g. HOXA10, MYC, MYB, FLT3, ZEB2, and SATB1).
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 17
Hydrogen bond donors 5
Rotatable bonds 21
Topological polar surface area 253.32
Molecular weight 830.27
XLogP 1.97
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES O=C(COc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O)NCCOCCOCCNS(=O)(=O)Nc1cccc(c1)c1nc2n(c1)cc(cc2)C(=O)NC1CCC1
Isomeric SMILES O=C(COc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O)NCCOCCOCCNS(=O)(=O)Nc1cccc(c1)c1nc2n(c1)cc(cc2)C(=O)NC1CCC1
InChI InChI=1S/C39H42N8O11S/c48-33-13-11-30(37(51)44-33)47-38(52)28-8-3-9-31(35(28)39(47)53)58-23-34(49)40-14-16-56-18-19-57-17-15-41-59(54,55)45-27-7-1-4-24(20-27)29-22-46-21-25(10-12-32(46)43-29)36(50)42-26-5-2-6-26/h1,3-4,7-10,12,20-22,26,30,41,45H,2,5-6,11,13-19,23H2,(H,40,49)(H,42,50)(H,44,48,51)
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
compound 4 [Garnar-Wortzel et al., 2021]
Database Links Click here for help
GtoPdb PubChem SID 441604914
PubChem CID 155925846
Search Google for chemical match using the InChIKey WPVVPCVQEBQVLL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WPVVPCVQEBQVLL
UniChem Compound Search for chemical match using the InChIKey WPVVPCVQEBQVLL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WPVVPCVQEBQVLL-UHFFFAOYSA-N