TYD-68

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Ligands
TYD-68

GtoPdb Ligand ID: 13823

Synonyms: TYK2 PROTAC 15t [PMID: 40116635]

Comment: TYD-68 is a cereblon-recruiting PROTAC that promotes selective degradation of tyrosine kinase 2 (TYK2) [1]. It is a heterobifunctional molecule that binds to the allosteric pseudokinase domain (Janus homology 2: JH2) of TYK2 (using a BMS-986202 derivative) and to cereblon.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	18
Hydrogen bond donors	6
Rotatable bonds	14
Topological polar surface area	236.51
Molecular weight	841.85
XLogP	-0.79
No. Lipinski's rules broken	4

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	CNC(=O)C1=C(C=C(N=C1)NC2=CC=C(C=N2)C(=O)NC3CCC(CC3)NC4=CC=C5C(=C4)C(=O)N(C6CCC(=O)NC6=O)C5=O)NC7=CC=CC(=C7OC)C8=NC=C(C=N8)F
Isomeric SMILES	COC1=C(NC2=CC(NC3=CC=C(C(NC4CCC(NC5=CC6=C(C(N(C7C(NC(CC7)=O)=O)C6=O)=O)C=C5)CC4)=O)C=N3)=NC=C2C(NC)=O)C=CC=C1C8=NC=C(F)C=N8
InChI	InChI=1S/C43H40FN11O7/c1-45-40(58)30-21-47-35(17-32(30)52-31-5-3-4-28(37(31)62-2)38-48-19-23(44)20-49-38)53-34-14-6-22(18-46-34)39(57)51-25-9-7-24(8-10-25)50-26-11-12-27-29(16-26)43(61)55(42(27)60)33-13-15-36(56)54-41(33)59/h3-6,11-12,14,16-21,24-25,33,50H,7-10,13,15H2,1-2H3,(H,45,58)(H,51,57)(H,54,56,59)(H2,46,47,52,53)
InChI Key	NKSVQPQJZWJRLO-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/)