LLC0424

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Ligands
LLC0424

GtoPdb Ligand ID: 13380

Synonyms: compound 10l [PMID: 38687638] | LLC-0424

Comment: LLC0424 is a PROTAC degrader of the histone methyltransferase and oncology therapeutic target, nuclear receptor binding SET domain protein 2 (NSD2) [2]. The parental NSD2 targeting ligand (UNC6934) of the PROTAC binds to the protein's PWWP1 (chromatin binding) domain (K_d 91 nM) [1]. The cereblon E3 ligase is recruited by a thalidomide moiety.

LLC0424 is commercially available from our sponsors

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	16
Hydrogen bond donors	4
Rotatable bonds	13
Topological polar surface area	203.63
Molecular weight	823.85
XLogP	-0.23
No. Lipinski's rules broken	2

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	C1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3CCN(CC3)C4=CC=C5C(=C4)C(=O)N(C6CCC(=O)NC6=O)C5=O)CN(C7CC7)C(=O)C8=CC=C9C(=C8)OCC(=O)N9
Isomeric SMILES	C1(CC1)N(C(=O)C=2C=CC3=C(OCC(N3)=O)C2)CC4=CC=C(C=C4)C(NC5=CC=C(C=C5)C(NC6CCN(CC6)C=7C=C8C(N(C(C8=CC7)=O)C9C(NC(CC9)=O)=O)=O)=O)=O
InChI	InChI=1S/C45H41N7O9/c53-38-16-15-36(42(57)49-38)52-44(59)33-13-12-32(22-34(33)45(52)60)50-19-17-30(18-20-50)47-41(56)27-5-8-29(9-6-27)46-40(55)26-3-1-25(2-4-26)23-51(31-10-11-31)43(58)28-7-14-35-37(21-28)61-24-39(54)48-35/h1-9,12-14,21-22,30-31,36H,10-11,15-20,23-24H2,(H,46,55)(H,47,56)(H,48,54)(H,49,53,57)
InChI Key	OHRABUZLZFHHEJ-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)