FINERENONE

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Search structure


Synonyms	BAY 94-8862 BAY-94-8862 Bay94-8862 Finerenone Kerendia
Status
Molecule Category	UNKNOWN
UNII	DE2O63YV8R
EPA CompTox	DTXSID10146928


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	BTBHLEZXCOBLCY-QGZVFWFLSA-N
Smiles	CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2
InChI	InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H22N4O3
Molecular Weight	378.43
AlogP	2.99
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	110.26
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Bioactivity

Mechanism of Action	Action	Reference
Mineralocorticoid receptor antagonist	ANTAGONIST	PubMed


Protein: Mineralocorticoid receptor Description: Mineralocorticoid receptor Organism : Homo sapiens P08235 ENSG00000151623

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 2	-	16-58	-	-	-

Assay Description	Organism	Bioactivity	Reference
Antagonist activity against human mineralocorticoid receptor expressed in CHOK1 cells after 10 to 30 mins by luciferase reporter gene assay	Homo sapiens	16.0 nM
Antagonist activity at mineralocorticoid receptor (unknown origin)	Homo sapiens	18.0 nM
Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay	Homo sapiens	18.0 nM
Antagonist activity at Gal4-fused human MR LBD expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity after 16 hrs by luciferase reporter gene assay	Homo sapiens	58.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2181927
DrugBank	DB16165
FDA SRS	DE2O63YV8R
Guide to Pharmacology	8678
PubChem	60150535
SureChEMBL	SCHEMBL8157011

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).