K-8794   Click here for help

GtoPdb Ligand ID: 9651

PDB Ligand
Compound class: Synthetic organic
Comment: 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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 162.9
Molecular weight 682.26
XLogP 5.91
No. Lipinski's rules broken 2
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Canonical SMILES COc1ccccc1Oc1c(OCCC(=O)Nc2c(C)cccc2C)nc(nc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1
Isomeric SMILES COc1ccccc1Oc1c(OCCC(=O)Nc2c(C)cccc2C)nc(nc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1
InChI InChI=1S/C36H38N6O6S/c1-23-11-9-12-24(2)30(23)39-29(43)19-22-47-35-31(48-28-14-8-7-13-27(28)46-6)32(40-34(41-35)33-37-20-10-21-38-33)42-49(44,45)26-17-15-25(16-18-26)36(3,4)5/h7-18,20-21H,19,22H2,1-6H3,(H,39,43)(H,40,41,42)
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Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
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
SynPHARM 84537 (in complex with ETB receptor)
UniChem Compound Search for chemical match using the InChIKey MTNFANNLCUMCNB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MTNFANNLCUMCNB-UHFFFAOYSA-N