X20404

General

Type : Pyridine, Triazol

Chemical_Nomenclature : 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide

Canonical SMILES : CN(C)C(=O)c1ccc(cc1)CCn2cc(nn2)c3ccc(nc3)c4cc(ccc4OC)OC

InChI : InChI=1S\/C26H27N5O3\/c1-30(2)26(32)19-7-5-18(6-8-19)13-14-31-17-24(28-29-31)20-9-11-23(27-16-20)22-15-21(33-3)10-12-25(22)34-4\/h5-12,15-17H,13-14H2,1-4H3

InChIKey : IWENWSLJIVZDTH-UHFFFAOYSA-N

Other name(s) : K6C  ||  4-[2-[4-[6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1,2,3-triazol-1-yl]ethyl]-~{N},~{N}-dimethyl-benzamide


MW : 457.524

Formula : C26H27N5O3

CAS_number :

PubChem : 171362239

UniChem : IWENWSLJIVZDTH-UHFFFAOYSA-N

Target

Families : X20404 ligand of proteins in family
Thioesterase

Structure :
8TR4

Protein :
myctu-PKS13

References (1)

Title : Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening - Krieger_2024_ACS.Infect.Dis__
Author(s) : Krieger IV , Yalamanchili S , Dickson P , Engelhart CA , Zimmerman MD , Wood J , Clary E , Nguyen J , Thornton N , Centrella PA , Chan B , Cuozzo JW , Gengenbacher M , Guie MA , Guilinger JP , Bienstock C , Hartl H , Hupp CD , Jetson R , Satoh T , Yeoman JTS , Zhang Y , Dartois V , Schnappinger D , Keefe AD , Sacchettini JC
Ref : ACS Infect Dis , : , 2024
Abstract :
PubMedSearch : Krieger_2024_ACS.Infect.Dis__
PubMedID: 38577994