METHSUXIMIDE

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Search structure


Trade Names	CELONTIN
Synonyms	Celontin Mesuximide Methsuximide NSC-760075
Status
Molecule Category	UNKNOWN
UNII	0G76K8X6C0
EPA CompTox	DTXSID5023293


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

Structure


InChI Key	AJXPJJZHWIXJCJ-UHFFFAOYSA-N
Smiles	CN1C(=O)CC(C)(c2ccccc2)C1=O
InChI	InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H13NO2
Molecular Weight	203.24
AlogP	1.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	37.38
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Pharmacology

Mechanism of Action	Action	Reference
Voltage-gated T-type calcium channel blocker	BLOCKER	PubMed PubMed

Assay Description	Organism	Bioactivity	Reference
Antiepileptic (anticonvulsant) activity in mice through maximal electroshock seizure (MES) assay	Mus musculus	76.0 mg kg-1
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	-1.12 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	35.57 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	7.297 %
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	-0.07 %		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	-0.01 %		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	-0.01 %		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	-0.07 %

Related Entries

Cross References

Resources	Reference
ChEBI	6846
ChEMBL	CHEMBL697
DrugBank	DB05246
DrugCentral	1758
FDA SRS	0G76K8X6C0
Human Metabolome Database	HMDB0015611
Guide to Pharmacology	7228
PharmGKB	PA164743145
PubChem	6476
SureChEMBL	SCHEMBL34852

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).