TNNI3K degrader   Click here for help

GtoPdb Ligand ID: 11807

Compound class: Synthetic organic
Comment: This compound is a bifunctional degrader of the cardiac-specific kinase TNNI3K protein, that is claimed in patent WO2021053495A1 (Preparation of Dihydropyrimidine Derivatives as Bifunctional Degraders for the Treatment and Prophylaxis of Target Protein-Mediated Diseases; Arista L et al., 2021). It's kinase binding domain is derived from the quinazoline TNNI3K inhibitor GSK114 [1], and it contains a cereblon binding ligand to promote association with the protein-degrading E3 ubiquitin ligase complex.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 184.27
Molecular weight 851.39
XLogP 2.12
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CNS(=O)(=O)c1ccc(c(c1)Nc1ncnc2c1ccc(c2)OCCCN1CCN(CC1)C(=O)N1CCN(CC1)CCC#Cc1ccc(cc1)N1CCC(=O)NC1=O)N(C)C
Isomeric SMILES CNS(=O)(=O)c1cc(Nc2ncnc3cc(OCCCN4CCN(CC4)C(=O)N4CCN(CCC#Cc5ccc(cc5)N5CCC(=O)NC5=O)CC4)ccc23)c(cc1)N(C)C
InChI InChI=1S/C43H53N11O6S/c1-44-61(58,59)35-13-15-39(49(2)3)38(30-35)47-41-36-14-12-34(29-37(36)45-31-46-41)60-28-6-18-51-22-26-53(27-23-51)43(57)52-24-20-50(21-25-52)17-5-4-7-32-8-10-33(11-9-32)54-19-16-40(55)48-42(54)56/h8-15,29-31,44H,5-6,16-28H2,1-3H3,(H,45,46,47)(H,48,55,56)
InChI Key OGZQGEDLXOIYFN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
Database Links Click here for help
GtoPdb PubChem SID 458923842
PubChem CID 156176504
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