EXISULIND

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Search structure


Synonyms	Aptosyn Exisulind Prevatec Sulindac related compound b Sulindac sulfone
Status
Molecule Category	UNKNOWN
UNII	K619IIG2R9
EPA CompTox	DTXSID6040246


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

Structure


InChI Key	MVGSNCBCUWPVDA-MFOYZWKCSA-N
Smiles	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChI	InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H17FO4S
Molecular Weight	372.42
AlogP	4.03
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	71.44
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of beta amyloid protein 42 in SH-SY5Y cell lines overexpressing SPA4CT at 30 uM	Homo sapiens	9.0 %
Inhibition of beta amyloid protein 42 in HEK cell lines overexpressing APP695 at 40 uM	Homo sapiens	0.0 %
Analgesic activity in Albino mouse assessed as inhibition of acetic acid-induced writhing at 300 umol/kg, po administered 1 hr before acetic acid challenge and measured 10 mins after acetic acid challenge	Mus musculus	34.0 %
Antiinflammatory activity in Albino mouse assessed as inhibition of carrageenan-induced paw edema at 300 umol/kg, po administered 1 hr before carrageenan challenge and measured 3 hrs after carrageenan challenge	Mus musculus	48.0 %
DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde)	Rattus norvegicus	269.0 nM
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	32.89 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	23.92 %
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	-0.06 %		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	-0.06 %

Related Entries

Cross References

Resources	Reference
ChEBI	64212
ChEMBL	CHEMBL488025
DrugBank	DB06246
DrugCentral	3219
FDA SRS	K619IIG2R9
PDB	SLO
PubChem	5472495
SureChEMBL	SCHEMBL1651133
ZINC	ZINC000012341529

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).