spironolactone

Ligand id: 2875

Name: spironolactone

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 85.74
Molecular weight 416.2
XLogP 3.44
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1960))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name
S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
International Nonproprietary Names
INN number INN
987 spironolactone
Synonyms
Aldactone® | spiractin | spirotone
Comments
Spironolactone is an orally active, potassium-sparing diuretic, which works by antagonising the effects of aldosterone at renal mineralocorticoid receptors.
Database Links
BindingDB Ligand 50228080
CAS Registry No. 52-01-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1393
DrugBank Ligand DB00421
GtoPdb PubChem SID 135651065
NURSA Ligand 10.1621/HQ7UWR1R9B
PubChem CID 5833
RCSB PDB Ligand SNL
Search Google for chemical match using the InChIKey LXMSZDCAJNLERA-ZHYRCANASA-N
Search Google for chemicals with the same backbone LXMSZDCAJNLERA
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Search UniChem for chemical match using the InChIKey LXMSZDCAJNLERA-ZHYRCANASA-N
Search UniChem for chemicals with the same backbone LXMSZDCAJNLERA
SynPHARM 78981 (in complex with Mineralocorticoid receptor)
Wikipedia Spironolactone

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Tocris
Spironolactone
Cat. No. 2968