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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200694
CHEMBL1200694
Compound Name SEVOFLURANE
ChEMBL Synonyms ULTANE | SEVOFLURANE | MR6S4 | MR_6S4 | SOJOURN
Max Phase 4 (Approved)
Trade Names SOJOURN | SEVOFLURANE | ULTANE
Molecular Formula C4H3F7O

Additional synonyms for CHEMBL1200694 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FCOC(C(F)(F)F)C(F)(F)F
Standard InChI InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2
Standard InChI Key DFEYYRMXOJXZRJ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Gene Expression Atlas Compounds
  • 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


CHEMBL1200694

Molecule Features

CHEMBL1200694 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
GABA-A receptor; anion channel positive allosteric modulator GABA-A receptor; anion channel PubMed PubMed PubMed
Glycine receptor (alpha-1/beta) positive modulator Glycine receptor (alpha-1/beta) PubMed PubMed PubMed
Potassium channel subfamily K member 10 opener Potassium channel subfamily K member 10 PubMed PubMed PubMed
Potassium channel subfamily K member 18 opener Potassium channel subfamily K member 18 PubMed PubMed PubMed
Potassium channel subfamily K member 2 opener Potassium channel subfamily K member 2 PubMed PubMed PubMed
Potassium channel subfamily K member 3 opener Potassium channel subfamily K member 3 PubMed PubMed PubMed
Potassium channel subfamily K member 9 opener Potassium channel subfamily K member 9 PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Colorectal NeoplasmsD015179EFO:0000365colorectal adenocarcinoma0ClinicalTrials
Hernias, Diaphragmatic, CongenitalD065630EFO:0005207congenital heart disease2ClinicalTrials
Fluoride PoisoningD005458EFO:1001328fluoride poisoning3ClinicalTrials
Heart DiseasesD006331EFO:0003777heart disease0ClinicalTrials
NeoplasmsD009369EFO:0000311cancer3ClinicalTrials
Hernia, InguinalD006552HP:0000023Inguinal hernia3ClinicalTrials
ObesityD009765EFO:0001073obesity2ClinicalTrials
Obesity, MorbidD009767EFO:0001074morbid obesity2ClinicalTrials
Myocardial InfarctionD009203EFO:0000612myocardial infarction2ClinicalTrials
Subarachnoid HemorrhageD013345EFO:0000713subarachnoid hemorrhage2ClinicalTrials
Wounds and InjuriesD014947EFO:0000546injury2ClinicalTrials
Coronary Artery DiseaseD003324EFO:0000378coronary artery disease3ClinicalTrials
InflammationD007249MP:0001845inflammation1ClinicalTrials
Postoperative ComplicationsD011183EFO:0005323post-operative sign or symptom1ClinicalTrials
AlcoholismD000437EFO:0003829alcohol dependence2ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma2ClinicalTrials
Opioid-Related DisordersD009293EFO:0005611opioid dependence2ClinicalTrials
PainD010146EFO:0003843pain2ClinicalTrials
TonsillitisD0140692ClinicalTrials
Acute Kidney InjuryD058186HP:0001919Acute kidney injury2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov SEVOFLURANE
The Cochrane Collaboration SEVOFLURANE

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 CHEMBL1200694. 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
CHEMBL4698 Malonyl-CoA decarboxylase Homo sapiens 0.325
CHEMBL4098 Cathepsin S Mus musculus 0.213

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3091268 Nuclear receptor ROR-beta Homo sapiens 0.849
CHEMBL5868 Nuclear receptor ROR-alpha Homo sapiens 0.825
CHEMBL1163116 Cholesteryl ester transfer protein Oryctolagus cuniculus 0.565
CHEMBL4698 Malonyl-CoA decarboxylase Homo sapiens 0.442
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
200.1 200.0072 2.42 2 9.23 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.5 2.5 0 12 0.62

Structural Alerts

There are 2 structural alerts for CHEMBL1200694. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01A - ANESTHETICS, GENERAL
N01AB - Halogenated hydrocarbons
N01AB08 - sevoflurane

ChemSpider ChemSpider:DFEYYRMXOJXZRJ-UHFFFAOYSA-N
DailyMed sevoflurane
PubChem SID: 144205978 SID: 50112674
Wikipedia Sevoflurane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200694



ACToR 28523-86-6
Atlas sevoflurane baseline sevoflurane
ChEBI 9130
ChemicalBook CB1440979
DrugBank DB01236
DrugCentral 2439
eMolecules 891010
EPA CompTox Dashboard DTXSID8046614
FDA SRS 38LVP0K73A
Guide to Pharmacology 7296
Human Metabolome Database HMDB0015366
IBM Patent System CE6494E34C91F86ABF0A8488BA85E0A3
KEGG Ligand C07520
MolPort MolPort-001-775-746
Nikkaji J20.100F
PharmGKB PA451341
PubChem 5206
PubChem: Drugs of the Future 12012762
PubChem: Thomson Pharma 15120951
SureChEMBL SCHEMBL61918
ZINC ZINC000001530810

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