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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201754
CHEMBL1201754
Compound Name RUFINAMIDE
ChEMBL Synonyms BANZEL | RUFINAMIDE | E2080 | CGP 33101 | 60231/4 | INOVELON | RUF 331
Max Phase 4 (Approved)
Trade Names INOVELON | BANZEL | RUFINAMIDE
Molecular Formula C10H8F2N4O

Additional synonyms for CHEMBL1201754 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)c1cn(Cc2c(F)cccc2F)nn1
Standard InChI InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)1 ...
Download InChI
Standard InChI Key POGQSBRIGCQNEG-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1201754

Molecule Features

CHEMBL1201754 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium channel alpha subunit blocker Sodium channel alpha subunit DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PainD010146EFO:0003843pain2ClinicalTrials
EpilepsyD004827EFO:0000474epilepsy4ATC
ClinicalTrials
Lennox Gastaut SyndromeD065768Orphanet:2382Lennox-Gastaut syndrome4ClinicalTrials
DailyMed
SeizuresD012640HP:0001250Seizures3ClinicalTrials

Clinical Data

ClinicalTrials.gov RUFINAMIDE
The Cochrane Collaboration RUFINAMIDE

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 CHEMBL1201754. 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
CHEMBL2000 Plasma kallikrein Homo sapiens 0.695
CHEMBL5424 Acyl-CoA desaturase 1 Rattus norvegicus 0.364
CHEMBL4793 Dipeptidyl peptidase IX Homo sapiens 0.262

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2000 Plasma kallikrein Homo sapiens 0.904
CHEMBL5424 Acyl-CoA desaturase 1 Rattus norvegicus 0.274

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
238.2 238.0666 0.7 3 73.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1 1 2 17 0.85

Structural Alerts

There are no structural alerts for CHEMBL1201754

Compound Cross References

ATC N - NERVOUS SYSTEM
N03 - ANTIEPILEPTICS
N03A - ANTIEPILEPTICS
N03AF - Carboxamide derivatives
N03AF03 - rufinamide

ChemSpider ChemSpider:POGQSBRIGCQNEG-UHFFFAOYSA-N
DailyMed rufinamide
PubChem SID: 170465202 SID: 29217641 SID: 50111716 SID: 56320687 SID: 90341717
Wikipedia Rufinamide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201754



ACToR 106308-44-5
ChEBI 134966
ChemicalBook CB5972298
DrugBank DB06201
DrugCentral 3534
eMolecules 10488608
EPA CompTox Dashboard DTXSID1046506
FDA SRS WFW942PR79
Guide to Pharmacology 7470
IBM Patent System CBCAB5D3AFA902FBAEBA4CE2A096BE66
LINCS LSM-45759
Mcule MCULE-6872329028
MolPort MolPort-005-942-441
Nikkaji J575.180B
PharmGKB PA166131606
PubChem 129228
PubChem: Drugs of the Future 12014051
PubChem: Thomson Pharma 15121846
Selleck Rufinamide
SureChEMBL SCHEMBL230448
ZINC ZINC000000007782

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