QUINESTROL

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Search structure


Trade Names	ESTROVIS
Synonyms	Estrovis NSC-759637 Quinestrol W 3566 W-3566
Status
Molecule Category	UNKNOWN
UNII	JR0N7XD5GZ
EPA CompTox	DTXSID6046553


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

Structure


InChI Key	PWZUUYSISTUNDW-VAFBSOEGSA-N
Smiles	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C
InChI	InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H32O2
Molecular Weight	364.53
AlogP	5.23
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.46
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	27.0

Bioactivity

Mechanism of Action	Action	Reference
Estrogen receptor agonist	AGONIST	PubMed PubMed


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











Protein: Estrogen receptor Description: Estrogen receptor beta Organism : Homo sapiens Q92731 ENSG00000140009

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	4.68 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-0.2126 %
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	0.14 %		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	0.14 %

Related Entries

Cross References

Resources	Reference
ChEBI	8716
ChEMBL	CHEMBL1201165
DrugBank	DB04575
DrugCentral	2342
FDA SRS	JR0N7XD5GZ
Human Metabolome Database	HMDB0015579
Guide to Pharmacology	7097
KEGG	C07619
PharmGKB	PA164749042
PubChem	9046
SureChEMBL	SCHEMBL221134
ZINC	ZINC000003875993

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).