SPIRONOLACTONE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC C03DA01
UNII 27O7W4T232
EPA CompTox DTXSID6034186

Structure

InChI Key LXMSZDCAJNLERA-ZHYRCANASA-N
Smiles CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChI
InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H32O4S
Molecular Weight 416.58
AlogP 4.85
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 60.44
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 29.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Mineralocorticoid receptor antagonist ANTAGONIST DailyMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 7.2-7.5
Enzyme
- - - - 27-57
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 1
- - - 32.6 -
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
- 1.6-60 - 2.323-5.012 113
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 3
- 650-650 - 399.7 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- 120-676.08 - 39.4 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -82-103.5
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 87.9
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 27
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 52.45-103.5
Homo sapiens
- 11-670 - 2.323-399.7 -82-113
Oryctolagus cuniculus
- - - - 16-20
Rattus norvegicus
- 676.08 - - 100

Target Conservation

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

Cross References

Resources Reference
ChEBI 9241
ChEMBL CHEMBL1393
DrugBank DB00421
DrugCentral 2475
FDA SRS 27O7W4T232
Human Metabolome Database HMDB0014565
Guide to Pharmacology 2875
KEGG C07310
PDB SNL
PharmGKB PA451483
PubChem 5833
SureChEMBL SCHEMBL20939
ZINC ZINC000003861599
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