esaxerenone   

GtoPdb Ligand ID: 9894

Synonyms: CS-3150 | XL-550
Compound class: Synthetic organic
Comment: Selective antagonist of the mineralocorticoid receptor that has progressed to clinical trials in a number of indications [1]. This ligand was an author pre-publication alert.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 96.78
Molecular weight 466.12
XLogP 3.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCn1cc(c(c1c1ccccc1C(F)(F)F)C)C(=O)Nc1ccc(cc1)S(=O)(=O)C
Isomeric SMILES OCCn1cc(c(c1c1ccccc1C(F)(F)F)C)C(=O)Nc1ccc(cc1)S(=O)(=O)C
InChI InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
InChI Key NOSNHVJANRODGR-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
International Nonproprietary Names
INN number INN
10230 esaxerenone
Synonyms
CS-3150 | XL-550
Database Links
CAS Registry No. 1632006-28-0
ChEMBL Ligand CHEMBL2181932
GtoPdb PubChem SID 363894188
PubChem CID 25052023
RCSB PDB Ligand E6R
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