Structure

InChI Key LUMKNAVTFCDUIE-VHXPQNKSSA-N
Smiles OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChI
InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23ClO2
Molecular Weight 378.9
AlogP 5.65
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Bioactivity

Mechanism of Action Action Reference
Estrogen receptor modulator MODULATOR DailyMed
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 52.9 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 9.274 %
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 0.58 % 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 0.58 %

Related Entries

Cross References

Resources Reference
ChEBI 73275
ChEMBL CHEMBL2105395
DrugBank DB04938
DrugCentral 4749
FDA SRS B0P231ILBK
Guide to Pharmacology 7349
PubChem 3036505
SureChEMBL SCHEMBL948118
ZINC ZINC000001550766