compound 16 [PMID: 31525966]   Click here for help

GtoPdb Ligand ID: 10501

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 16 inhibits the cytolytic pore-forming activity of the perforin 1 protein [2]. It has been developed to ascertain whether perforin inhibition can prevent early rejection of mismatched grafts in donor stem cell transplant procedures, and thereby improve successful engraftment. The acting hypothesis is based on the recognition that the natural killer (NK) cells that drive graft rejection overwhelmingly use perforin to kill non-self targets [1,3]. In addition, as these NK cells are resistant to radio- and immuno-suppression, an alternative mechanism is needed to limit their activity and to achieve clinical efficacy.
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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 6
Topological polar surface area 138.11
Molecular weight 528.07
XLogP 3.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc(s1)c1cnc2c(c1)CN(C2=O)C
Isomeric SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc(s1)c1cnc2c(c1)CN(C2=O)C
InChI InChI=1S/C24H18F2N4O4S2/c1-30-12-15-7-13(10-27-22(15)24(30)31)19-4-5-20(35-19)14-8-18(23(34-2)28-11-14)29-36(32,33)21-6-3-16(25)9-17(21)26/h3-11,29H,12H2,1-2H3
InChI Key ZYYGNLSPUWSHQW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 387065583
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