THAL-SNS-032   Click here for help

GtoPdb Ligand ID: 10547

Compound class: Synthetic organic
Comment: THAL-SNS-032 is a cereblon (CRBN)-engaging degrader of the CDK9 kinase protein [1]. It is a bifunctional molecule that simultaneously engages the CDK protein (via the multi-targeting kinase inhibitor BMS-387032, a.k.a. SNS-032) and cereblon (via a thalidomide derivative) to promote E3 ligase-mediated ubiquitination and proteasomal degradation of the target CDK. Hybrid molecules with this action can be described as PROTACs (proteolysis targeting chimeras).
Click here for help
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 4
Rotatable bonds 24
Topological polar surface area 277.17
Molecular weight 868.32
XLogP -1.16
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES O=C(CN1CCC(CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)NCCOCCOCCOCCNc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O
Isomeric SMILES O=C(CN1CCC(CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)NCCOCCOCCOCCNc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O
InChI InChI=1S/C40H52N8O10S2/c1-40(2,3)29-21-43-32(58-29)24-59-33-22-44-39(60-33)46-35(51)25-9-13-47(14-10-25)23-31(50)42-12-16-56-18-20-57-19-17-55-15-11-41-27-6-4-5-26-34(27)38(54)48(37(26)53)28-7-8-30(49)45-36(28)52/h4-6,21-22,25,28,41H,7-20,23-24H2,1-3H3,(H,42,50)(H,44,46,51)(H,45,49,52)
1. Olson CM, Jiang B, Erb MA, Liang Y, Doctor ZM, Zhang Z, Zhang T, Kwiatkowski N, Boukhali M, Green JL et al.. (2018)
Pharmacological perturbation of CDK9 using selective CDK9 inhibition or degradation.
Nat. Chem. Biol., 14 (2): 163-170. [PMID:29251720]