DEXAMETHASONE SODIUM PHOSPHATE

/static/temp/default.svg

Search structure


Synonyms	Decadron Dexacen-4 Dexacort Dexair Dexamethasone Dexamethasone 21-phosphate disodium salt Dexamethasone sodium phosphate Dexamethasone sodium phosphate preservative free Hexadrol Maxidex NSC-756722 TLC-399 TLC399 Tlc399
Status
Molecule Category	Salt-form
UNII	AI9376Y64P
EPA CompTox	DTXSID3047429


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

Structure


InChI Key	PLCQGRYPOISRTQ-FCJDYXGNSA-L
Smiles	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChI	InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H28FNa2O8P
Molecular Weight	516.41
AlogP	2.01
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	141.36
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	32.0

Bioactivity

Mechanism of Action	Action	Reference
Glucocorticoid receptor agonist	AGONIST	DailyMed


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

Assay Description	Organism	Bioactivity	Reference
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	-1.11 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	29.69 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.23 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.23 %

Cross References

Resources	Reference
ChEBI	4462
ChEMBL	CHEMBL2021430
FDA SRS	AI9376Y64P
SureChEMBL	SCHEMBL7778

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).