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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL697
CHEMBL697
Compound Name METHSUXIMIDE
ChEMBL Synonyms METHSUXIMIDE | MESUXIMIDE | CELONTIN
Max Phase 4 (Approved)
Trade Names CELONTIN
Molecular Formula C12H13NO2

Additional synonyms for CHEMBL697 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)CC(C)(C1=O)c2ccccc2
Standard InChI InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15 ...
Download InChI
Standard InChI Key AJXPJJZHWIXJCJ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL697

Molecule Features

CHEMBL697 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Voltage-gated T-type calcium channel blocker Voltage-gated T-type calcium channel PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
EpilepsyD004827EFO:0000474epilepsy4ATC

Clinical Data

ClinicalTrials.gov METHSUXIMIDE
The Cochrane Collaboration METHSUXIMIDE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL697. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4822 Beta-secretase 1 Homo sapiens 1.000
CHEMBL2525 Beta secretase 2 Homo sapiens 0.914
CHEMBL233 Mu opioid receptor Homo sapiens 0.461
CHEMBL222 Norepinephrine transporter Homo sapiens 0.284

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4822 Beta-secretase 1 Homo sapiens 1.000
CHEMBL2525 Beta secretase 2 Homo sapiens 0.984
CHEMBL233 Mu opioid receptor Homo sapiens 0.458
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.409
CHEMBL222 Norepinephrine transporter Homo sapiens 0.240

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
203.2 203.0946 1.33 1 37.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .42 .42 1 15 0.65

Structural Alerts

There are 1 structural alerts for CHEMBL697. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N03 - ANTIEPILEPTICS
N03A - ANTIEPILEPTICS
N03AD - Succinimide derivatives
N03AD03 - mesuximide

ChemSpider ChemSpider:AJXPJJZHWIXJCJ-UHFFFAOYSA-N
DailyMed methsuximide
PubChem SID: 144207162
Wikipedia Mesuximide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL697



ACToR 77-41-8
ChEBI 6846
DrugBank DB05246
DrugCentral 1758
eMolecules 2729263
EPA CompTox Dashboard DTXSID5023293
Guide to Pharmacology 7228
Human Metabolome Database HMDB0015611
IBM Patent System 546EE738048EB00A2C0673D1EF57F6FC
Mcule MCULE-6225403857
MolPort MolPort-003-666-689
Nikkaji J4.203J
PharmGKB PA164743145
PubChem 6476
PubChem: Thomson Pharma 15171756
SureChEMBL SCHEMBL34852

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/AJXPJJZHWIXJCJ-UHFFFAOYSA-N spacer
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