Coumestan-cpd32
Lead compound 8 presented potential safety concerns because it inhibits the hERG potassium channel in electrophysiology patch-clamp assays (IC50 = 0.52 microM) Fluoro-substituted compound 23 and oxazine-containing coumestan 32 where then developped. Compound 32 exhibited limited hERG inhibition (IC50 30 microM)
General
Type : Piperidine, Benzofuran, Oxazine
Chemical_Nomenclature :
Canonical SMILES : C12=CC=C4C(=C1CN(OC2)C3CCCC3)C5=C(O4)C6=C(OC5=O)C=C(C=C6)O
InChI : InChI=1S\/C22H19NO5\/c24-14-6-7-15-18(9-14)28-22(25)20-19-16-10-23(13-3-1-2-4-13)26-11-12(16)5-8-17(19)27-21(15)20\/h5-9,13,24H,1-4,10-11H2
InChIKey : QHGFESPDKYHZTM-UHFFFAOYSA-N
Other name(s) :
Target
Families : Coumestan-cpd32 ligand of proteins in family
Thioesterase
Protein :
myctu-PKS13
References (2)
| Title : Structure-Based Optimization of Coumestan Derivatives as Polyketide Synthase 13-Thioesterase(Pks13-TE) Inhibitors with Improved hERG Profiles for Mycobacterium tuberculosis Treatment - Zhang_2022_J.Med.Chem_65_13240 |
| Author(s) : Zhang W , Lun S , Wang SS , Cai YP , Yang F , Tang J , Bishai WR , Yu LF |
| Ref : Journal of Medicinal Chemistry , 65 :13240 , 2022 |
| Abstract : |
| PubMedSearch : Zhang_2022_J.Med.Chem_65_13240 |
| PubMedID: 36174223 |
| Gene_locus related to this paper: myctu-PKS13 |
| Title : Identification of Novel Coumestan Derivatives as Polyketide Synthase 13 Inhibitors against Mycobacterium tuberculosis - Zhang_2018_J.Med.Chem_61_791 |
| Author(s) : Zhang W , Lun S , Wang SH , Jiang XW , Yang F , Tang J , Manson AL , Earl AM , Gunosewoyo H , Bishai WR , Yu LF |
| Ref : Journal of Medicinal Chemistry , 61 :791 , 2018 |
| Abstract : |
| PubMedSearch : Zhang_2018_J.Med.Chem_61_791 |
| PubMedID: 29328655 |
| Gene_locus related to this paper: myctu-PKS13 |