avosentan   

GtoPdb Ligand ID: 8260

Synonyms: Ro 67-0565 | SPP-301
Compound class: Synthetic organic
Comment: Avosentan is an endothelin A antagonist indicated for diabetic nephropathy. Speedel licensed SPP301 from Hoffmann-La Roche in 2000.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 133.8
Molecular weight 479.13
XLogP 2.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cn1)C)c1ccncc1
Isomeric SMILES COc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cn1)C)c1ccncc1
InChI InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)
InChI Key YBWLTKFZAOSWSM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
International Nonproprietary Names
INN number INN
8530 avosentan
Synonyms
Ro 67-0565 | SPP-301
Database Links
CAS Registry No. 290815-26-8 (source: Scifinder)
GtoPdb PubChem SID 249565940
PubChem CID 9912992
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