ESTRADIOL CYPIONATE

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Search structure


Trade Names	DEPO-ESTRADIOL ESTRADIOL CYPIONATE
Synonyms	Depo Depo-estradiol Estradiol 17.beta.-cyclopentanepropanoate Estradiol cipionate Estradiol cypionate NSC-3354
Status
Molecule Category	Free-form
UNII	7E1DV054LO
EPA CompTox	DTXSID4022999
Parent Compound:	ESTRADIOL


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

Structure


InChI Key	UOACKFBJUYNSLK-XRKIENNPSA-N
Smiles	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1
InChI	InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H36O3
Molecular Weight	396.57
AlogP	6.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	29.0

Bioactivity

Mechanism of Action	Action	Reference
Estrogen receptor alpha agonist	AGONIST	DailyMed Wikipedia


Protein: Estrogen receptor alpha Description: Estrogen receptor Organism : Homo sapiens P03372 ENSG00000091831

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	82

Assay Description	Organism	Bioactivity	Reference
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	Cricetulus griseus	81.59 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	Cricetulus griseus	90.49 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	12.48 %
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	0.1 %		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	0.1 %

Cross References

Resources	Reference
ChEBI	34745
ChEMBL	CHEMBL1200973
DrugBank	DB13954
DrugCentral	1059
FDA SRS	7E1DV054LO
KEGG	C14640
PubChem	9403
SureChEMBL	SCHEMBL41551
ZINC	ZINC000003876078

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).