azelaprag   Click here for help

GtoPdb Ligand ID: 10061

Synonyms: AMG 986 | AMG-986 | AMG986 | example 263 [WO2016187308A1]
Compound class: Synthetic organic
Comment: Azelaprag (AMG 986) is an apelin receptor agonist that is claimed in Amgen's patent WO2016187308A1 (as example 263) [1]. The chemical structure is identical to that submitted to the WHO for the INN azelaprag. Apelin receptor agonists are being pursued for their clinical inotropic potential in the treatment of heart failure.
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 8
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 141.87
Molecular weight 523.2
XLogP 3.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1cccc(c1n1c(nnc1c1cncc(c1)C)NS(=O)(=O)C(C(c1ncc(cn1)C)C)C)OC
Isomeric SMILES COc1cccc(c1n1c(nnc1c1cncc(c1)C)NS(=O)(=O)[C@H]([C@@H](c1ncc(cn1)C)C)C)OC
InChI InChI=1S/C25H29N7O4S/c1-15-10-19(14-26-11-15)24-29-30-25(32(24)22-20(35-5)8-7-9-21(22)36-6)31-37(33,34)18(4)17(3)23-27-12-16(2)13-28-23/h7-14,17-18H,1-6H3,(H,30,31)/t17-,18-/m0/s1
InChI Key DOMQFIFVDIAOOT-ROUUACIJSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel