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NK7-902   Click here for help

GtoPdb Ligand ID: 14003

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: NK7-902 is reported as a cereblon-based molecular glue degrader of NIMA-related kinase 7 (NEK7) [5]. It functions to inhibit NLRP3 inflammasome activation. A cryo-EM study has resolved the structure of the NEK7/NK7-902/CRBN-DDB1 ternary complex.
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 8
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 98.82
Molecular weight 410.47
XLogP 0.7
No. Lipinski's rules broken 0

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 CCN[C@@H]1CC[C@H]2CC[C@@H]1N2C3=CC=C4C(=C3)C(=O)N(C5CCC(=O)NC5=O)C4=O
Isomeric SMILES CCN[C@@H]1CC[C@H]2CC[C@@H]1N2C3=CC4=C(C=C3)C(=O)N(C5CCC(=O)NC5=O)C4=O
InChI InChI=1S/C22H26N4O4/c1-2-23-16-7-4-12-5-8-17(16)25(12)13-3-6-14-15(11-13)22(30)26(21(14)29)18-9-10-19(27)24-20(18)28/h3,6,11-12,16-18,23H,2,4-5,7-10H2,1H3,(H,24,27,28)/t12-,16+,17-,18?/m0/s1
InChI Key QAKJEKTXKXAPBP-MGCURZBSSA-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
2-(2,6-dioxopiperidin-3-yl)-5-[(1S,2R,5S)-2-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]isoindole-1,3-dione
Database Links Click here for help
GtoPdb PubChem SID 518520630
PubChem CID 172639162
Search Google for chemical match using the InChIKey QAKJEKTXKXAPBP-MGCURZBSSA-N
Search Google for chemicals with the same backbone QAKJEKTXKXAPBP
UniChem Compound Search for chemical match using the InChIKey QAKJEKTXKXAPBP-MGCURZBSSA-N
UniChem Connectivity Search for chemical match using the InChIKey QAKJEKTXKXAPBP-MGCURZBSSA-N