K-8794

Ligand id: 9651

Name: K-8794

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 162.9
Molecular weight 682.26
XLogP 8.07
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide
Database Links
GtoPdb PubChem SID 340590281
PubChem CID 9810112
RCSB PDB Ligand K87
Search Google for chemical match using the InChIKey MTNFANNLCUMCNB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MTNFANNLCUMCNB
Search UniChem for chemical match using the InChIKey MTNFANNLCUMCNB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone MTNFANNLCUMCNB
SynPHARM 84537 (in complex with ETB receptor)
Comments
K-8794 is an orally active selective ETB-receptor antagonist developed by Kowa in Japan. In 2017 it was crystalised in 5XPR with the Endothelin B receptor.