Inhibitor Report for: beta-aminoacyl-thiazolidine-2da
| beta-aminoacyl-thiazolidine-2da | Type | Trifluoro |
|---|
| | Sulfur compound |
| | Thiazolidine |
| Other_Name | N-(4-{[({(2r)-3-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-1,3-Thiazolidin-2-Yl}carbonyl)amino]methyl}phenyl)-D-Valine |
| | AZV |
| | 2DA |
| Chemical_Nomenclature | (2R)-2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoic acid |
| Formula | C26H31F3N4O4S |
| MW | 552.61 |
|  |
| Paper | Park_2011_Bioorg.Med.Chem.Lett_21_1366 |
| Structure | 3Q8W |
| Comment | IC(50) value of 1 nM, and selective over DPP-2, DPP-8, and DPP-9. Stable, and showed no CYP inhibition, hERG binding or cytotoxicity. Compound 2db, an ester prodrug of 2da, showed good in vivo DPP-IV inhibition after oral administration in rat and dog models. |
| Gene_locus | human-DPP4 |
| CID | 50919286 |
| Family | DPP4N_Peptidase_S9 |
| InChIKey | ZUNWVBNRQTWJFD-DELLSAQKSA-N |
| CanonicalSMILES | CC(C)C(C(=O)O)NC1=CC=C(C=C1)CNC(=O)C2N(CCS2)C(=O)CC(CC3=CC(=C(C=C3F)F)F)N |
| InChI | InChI=1S/C26H31F3N4O4S/c1-14(2)23(26(36)37)32-18-5-3-15(4-6-18)13-31-24(35)25-33(7-8-38-25)22(34)11-17(30)9-16-10-20(28)21(29)12-19(16)27/h3-6,10,12,14,17,23,25,32H,7-9,11,13,30H2,1-2H3,(H,31,35)(H,36,37)/t17-,23-,25?/m1/s1 |
|
|
|
