BETAMETHASONE VALERATE

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 9IFA5XM7R2
EPA CompTox DTXSID7022673
Parent Compound: BETAMETHASONE

Structure

InChI Key SNHRLVCMMWUAJD-SUYDQAKGSA-N
Smiles CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChI
InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H37FO6
Molecular Weight 476.59
AlogP 3.64
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 100.9
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Glucocorticoid receptor agonist AGONIST PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 67
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 10.24-38.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 10.24-38.6
Mus musculus
- - - - 38-75

Target Conservation

Protein: Glucocorticoid receptor
Description: Glucocorticoid receptor
Organism : Homo sapiens
P04150 ENSG00000113580

Cross References

Resources Reference
ChEBI 31277
ChEMBL CHEMBL1497
DrugCentral 354
FDA SRS 9IFA5XM7R2
PubChem 16533
SureChEMBL SCHEMBL7270
ZINC ZINC000003882052
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