apararenone   Click here for help

GtoPdb Ligand ID: 12039

Synonyms: compound 39 [PMID: 35652647] | MT-3995 | MT3995
Compound class: Synthetic organic
Comment: Apararenone (MT-3995) is a selective and potent non-steroidal mineralocorticoid receptor (MR) antagonist [1]. It was developed to counteract MR-induced hypertension and organ damage in diseases including diabetic nephropathy and NASH.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 84.09
Molecular weight 364.09
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Fc1ccc(cc1)N1c2ccc(cc2OC(C1=O)(C)C)NS(=O)(=O)C
Isomeric SMILES O=C1C(C)(C)Oc2cc(NS(=O)(=O)C)ccc2N1c1ccc(F)cc1
InChI InChI=1S/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3
InChI Key AZNHWXAFPBYFGH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
10322 apararenone
Synonyms Click here for help
compound 39 [PMID: 35652647] | MT-3995 | MT3995
Database Links Click here for help
BindingDB Ligand 50004519
CAS Registry No. 945966-46-1 (source: WHO INN record)
ChEMBL Ligand CHEMBL2181929
DrugBank Ligand DB15024
GtoPdb PubChem SID 472319162
PubChem CID 24744336
Search Google for chemical match using the InChIKey AZNHWXAFPBYFGH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AZNHWXAFPBYFGH
Search PubMed clinical trials apararenone
Search PubMed titles apararenone
Search PubMed titles/abstracts apararenone
UniChem Compound Search for chemical match using the InChIKey AZNHWXAFPBYFGH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AZNHWXAFPBYFGH-UHFFFAOYSA-N