POLIDOCANOL

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Search structure


Trade Names	ASCLERA VARITHENA
Synonyms	Asclera Polidocanol Polyoxyl 9 lauryl ether Varithena
Status
Molecule Category	UNKNOWN
ATC	C05BB02
UNII	0AWH8BFG9A
EPA CompTox	DTXSID5039721


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

Structure


InChI Key	ONJQDTZCDSESIW-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI	InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H62O10
Molecular Weight	582.82
AlogP	4.05
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	37.0
Polar Surface Area	103.3
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	40.0

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	85.8 %
Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells after 48 hours by high content imaging	Homo sapiens	220.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	9.038 %
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	-0.03 %		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	-0.03 %

Cross References

Resources	Reference
ChEBI	46859
ChEMBL	CHEMBL1231723
DrugBank	DB06811
FDA SRS	0AWH8BFG9A
KEGG	C13493
PDB	CE9
SureChEMBL	SCHEMBL25580
ZINC	ZINC000008214662

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).