ZY15557   Click here for help

GtoPdb Ligand ID: 9627

Compound class: Synthetic organic
Comment: This DPP-4 inhibitor as a potential treatment for type 2 diabetes mellitus. ZY15557 is from the Indian company Zydus Research Centre, Cadila Healthcare [2]. The structure corresponds to example 17 in [1]. The patent includes 257 analogues but binned IC50s for only 50.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 81.01
Molecular weight 370.12
XLogP 0.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NC1CC(COC1c1cc(F)ccc1F)N1CC2=C(C1)CS(=O)(=O)C2
Isomeric SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)ccc1F)N1CC2=C(C1)CS(=O)(=O)C2
InChI InChI=1S/C17H20F2N2O3S/c18-12-1-2-15(19)14(3-12)17-16(20)4-13(7-24-17)21-5-10-8-25(22,23)9-11(10)6-21/h1-3,13,16-17H,4-9,20H2/t13-,16+,17-/m1/s1
InChI Key ROFOCLOPXHFEIE-XOKHGSTOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2,2-dioxo-1,3,4,6-tetrahydrothieno[3,4-c]pyrrol-5-yl)oxan-3-amine
Database Links Click here for help
GtoPdb PubChem SID 340590257
PubChem CID 90127874
Search Google for chemical match using the InChIKey ROFOCLOPXHFEIE-XOKHGSTOSA-N
Search Google for chemicals with the same backbone ROFOCLOPXHFEIE
Search UniChem for chemical match using the InChIKey ROFOCLOPXHFEIE-XOKHGSTOSA-N
Search UniChem for chemicals with the same backbone ROFOCLOPXHFEIE