IKG
General
Type : Carboxamide,Cyanide,Oxadiazol,Azetidin
Chemical_Nomenclature : ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
Canonical SMILES : COc1ccc(cc1OC)c2nc(on2)C(=O)N[C@H](Cc3ccc(cc3)C(=O)N4CCC4)C#N
InChI : InChI=1S\/C24H23N5O5\/c1-32-19-9-8-17(13-20(19)33-2)21-27-23(34-28-21)22(30)26-18(14-25)12-15-4-6-16(7-5-15)24(31)29-10-3-11-29\/h4-9,13,18H,3,10-12H2,1-2H3,(H,26,30)\/t18-\/m1\/s1
InChIKey : SMNJIXFCHIEXRX-GOSISDBHSA-N
Other name(s) : Compound 33
MW : 461.47
Formula : C24H23N5O5
CAS_number :
PubChem :
UniChem : SMNJIXFCHIEXRX-GOSISDBHSA-N
IUPHAR :
Wikipedia :
Target
Families : IKG ligand of proteins in family: Thioesterase
Stucture : 8Q0U Mycobacterium tuberculosis Polyketide synthetase 13 thioesterase domain in complex with IKG Compound 33 with antitubercular activity
Protein : myctu-PKS13
References (1)
| Title : Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity - Green_2023_J.Med.Chem__ |
| Author(s) : Green SR , Wilson C , Eadsforth TC , Punekar AS , Tamaki FK , Wood G , Caldwell N , Forte B , Norcross NR , Kiczun M , Post JM , Lopez-Roman EM , Engelhart CA , Lukac I , Zuccotto F , Epemolu O , Boshoff HIM , Schnappinger D , Walpole C , Gilbert IH , Read KD , Wyatt PG , Baragana B |
| Ref : Journal of Medicinal Chemistry , : , 2023 |
| Abstract : Green_2023_J.Med.Chem__ |
| ESTHER : Green_2023_J.Med.Chem__ |
| PubMedSearch : Green_2023_J.Med.Chem__ |
| PubMedID: 37948640 |
| Gene_locus related to this paper: myctu-PKS13 |