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Isoquinoline-derivative-Cpd21

Ki +/- SD (nM) DPP8 2.9 +/- 0.4 DPP9 6 +/- 1; IC50 +/- SD (nM) DPP8 0.22 +/- 0.04 DPP9 3 +/- 1

General

Type : Piperidine, Isoindole, Indole

Chemical_Nomenclature : (S)-2-amino-4-(4-(bis(4-fluorophenyl)methyl)piperidin-1-yl)-1-(5-fluoroisoindolin-2-yl)-butane-1,4-dione

Canonical SMILES : C1=CC(=CC2=C1CN(C2)C([C@H](CC(N3CCC(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)=O)N)=O)F

InChI : InChI=1S\/C30H30F3N3O2\/c31-24-6-1-19(2-7-24)29(20-3-8-25(32)9-4-20)21-11-13-35(14-12-21)28(37)16-27(34)30(38)36-17-22-5-10-26(33)15-23(22)18-36\/h1-10,15,21,27,29H,11-14,16-18,34H2\/t27-\/m0\/s1

InChIKey : AXNJBRPWGQXSJY-MHZLTWQESA-N

Other name(s) : Compound 21

MW : 521.581

Formula : C30H30F3N3O2

CAS_number :

PubChem :

UniChem : AXNJBRPWGQXSJY-MHZLTWQESA-N

Target

Families : Isoquinoline-derivative-Cpd21 ligand of proteins in family
DPP4N_Peptidase_S9

Protein :
human-DPP8 human-DPP9

References (1)

Title : Highly potent dipeptidyl peptidase 8\/9 (DPP8\/9) inhibitors designed via relative binding free energy calculations - Nozal_2025_Eur.J.Med.Chem_297_117913
Author(s) : Nozal V , Beyens O , Peeters S , Fabisiak A , Augustyns K , De Meester I , Van der Veken P , De Winter H
Ref : Eur Journal of Medicinal Chemistry , 297 :117913 , 2025
Abstract :
PubMedSearch : Nozal_2025_Eur.J.Med.Chem_297_117913
PubMedID: 40609224