ALDOSTERONE

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: H02AA01
UNII: 4964P6T9RB

Structure
InChI Key PQSUYGKTWSAVDQ-ZVIOFETBSA-N
Smile C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
InChI
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28O5
Molecular Weight 360.45
AlogP 1.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 91.67
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 7-14
Secreted protein
- - 4786 525 -
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
0-4 0-9 1 - -

Indications

Mesh Heading Maximum Phase Reference
Inflammation Phase 1 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 52-39-1
ChEBI 27584
ChEMBL CHEMBL273453
DrugBank DB04630
DrugCentral 111
EPA CompTox DTXSID7022419
FDA SRS 4964P6T9RB
Guide to Pharmacology 3452
KEGG C01780
PDB AS4
PubChem 5839
SureChEMBL SCHEMBL1675
ZINC ZINC000003833824
CONTENTS