sparsentan   Click here for help

GtoPdb Ligand ID: 8448

Synonyms: DARA-a (Dual Acting Receptor Antagonist of angiotension and endothelin receptors) | BMS-346567 | compound 7 [PMID 15634011] | RE-021 | retrophin
Compound class: Synthetic organic
Comment: Sparsentan (RE-021) is a selective dual-acting receptor antagonist with affinity for endothelin (A type) and angiotensin II receptors (Type 1) [2-3]. Sparsentan combines the active moieties of the selective AT1 receptor antagonist irbesartan and a selective ETA receptor antagonist (see ligand 91 in [2]).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 122.48
Molecular weight 592.27
XLogP 5.9
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC1=NC2(C(=O)N1Cc1ccc(c(c1)COCC)c1ccccc1S(=O)(=O)Nc1noc(c1C)C)CCCC2
Isomeric SMILES CCCCC1=NC2(C(=O)N1Cc1ccc(c(c1)COCC)c1ccccc1S(=O)(=O)Nc1noc(c1C)C)CCCC2
InChI InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)
InChI Key WRFHGDPIDHPWIQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
International Nonproprietary Names Click here for help
INN number INN
10092 sparsentan
Synonyms Click here for help
DARA-a (Dual Acting Receptor Antagonist of angiotension and endothelin receptors) | BMS-346567 | compound 7 [PMID 15634011] | RE-021 | retrophin
Database Links Click here for help
BindingDB Ligand 50175523
CAS Registry No. 254740-64-2
ChEMBL Ligand CHEMBL539423
GtoPdb PubChem SID 252166658
PubChem CID 10257882
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