NT-0796   Click here for help

GtoPdb Ligand ID: 13008

Synonyms: NT0796
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: NT-0796 is a prodrug NLRP3 inflammasome inhibitor [1]. It crosses the blood-brain barrier and is intended for the treatment of neuroinflammation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 89.35
Molecular weight 409.48
XLogP 1.92
No. Lipinski's rules broken 0
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Canonical SMILES CC(C)OC(=O)[C@@H](CC1=NC=CC=N1)OC(=O)NC2=C3CCCC3=CC4=C2CCC4
Isomeric SMILES C1CCC2=C(C=3CCCC3C=C12)NC(=O)O[C@@H](C(=O)OC(C)C)CC4=NC=CC=N4
InChI InChI=1S/C23H27N3O4/c1-14(2)29-22(27)19(13-20-24-10-5-11-25-20)30-23(28)26-21-17-8-3-6-15(17)12-16-7-4-9-18(16)21/h5,10-12,14,19H,3-4,6-9,13H2,1-2H3,(H,26,28)/t19-/m1/s1
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Molecular structure representations generated using Open Babel