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TNG961   Click here for help

GtoPdb Ligand ID: 14490

PDB Ligand
Compound class: Synthetic organic
Comment: TNG961 is an orally bioactive CRBN-mediated molecular glue degrader of the HBS1 like translational GTPase, HBS1L [1]. HBS1L is a key facilitator of protein synthesis on the ribosome and translational maintenance, as part of the HBS1L/PELO ribosome-rescue complex. HBS1L degradation is proposed for synthetic lethal action in tumours with FOCAD deletion which become dependent on HBS1L/PELO translation rescue for survival.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were 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/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 112.6
Molecular weight 539.57
XLogP 2.07
No. Lipinski's rules broken 1

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
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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/)

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Canonical SMILES CC(C)(C1=CC2=C(C=C(C=C2)C(F)(F)F)S1)NC(=O)NC3=CC=CC4=CC(=CC=C43)[C@H]5CCC(=O)NC5=O
Isomeric SMILES CC(C)(NC(=O)NC1=CC=CC2=C1C=CC(=C2)[C@H]3CCC(=O)NC3=O)C4=CC5=CC=C(C=C5S4)C(F)(F)F
InChI InChI=1S/C28H24F3N3O3S/c1-27(2,23-13-17-6-8-18(28(29,30)31)14-22(17)38-23)34-26(37)32-21-5-3-4-15-12-16(7-9-19(15)21)20-10-11-24(35)33-25(20)36/h3-9,12-14,20H,10-11H2,1-2H3,(H2,32,34,37)(H,33,35,36)/t20-/m1/s1
InChI Key ZULFEJXMTVXZMW-HXUWFJFHSA-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/)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
1-{6-[(3R)-2,6-dioxopiperidin-3-yl]naphthalen-1-yl}-3-{2-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-yl}urea
Database Links Click here for help
RCSB PDB Ligand A1C4S
Search Google for chemical match using the InChIKey ZULFEJXMTVXZMW-HXUWFJFHSA-N
Search Google for chemicals with the same backbone ZULFEJXMTVXZMW
UniChem Compound Search for chemical match using the InChIKey ZULFEJXMTVXZMW-HXUWFJFHSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZULFEJXMTVXZMW-HXUWFJFHSA-N