ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1341
CHEMBL1341
Compound Name METHOXYFLURANE
ChEMBL Synonyms Metofane | METHOXIFLURANE | Methoxyflurane | PENTHRANE | Pentrane
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names Pentrane | Metofane | PENTHRANE
Molecular Formula C3H4Cl2F2O

Additional synonyms for CHEMBL1341 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(F)(F)C(Cl)Cl
Standard InChI InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3
Standard InChI Key RFKMCNOHBTXSMU-UHFFFAOYSA-N

Sources

  • Manually Added Drugs
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL1341

Molecule Features

CHEMBL1341 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First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 2001
Country United States
Reason Serious, irreversible, and even fatal nephrotoxicity and hepatotoxicity

Mechanism of Action

Mechanism of Action ChEMBL Target References
GABA-A receptor; anion channel positive modulator GABA-A receptor; anion channel PubMed PubMed
Glycine receptor (alpha-1/beta) agonist Glycine receptor (alpha-1/beta) PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
FEVERD005334HP:0001945FEVER4ATC
NEOPLASMSD009369EFO:0000311CANCER3ClinicalTrials
PAIND010146EFO:0003843PAIN4ATC
ClinicalTrials

Clinical Data

ClinicalTrials.gov METHOXYFLURANE
The Cochrane Collaboration METHOXYFLURANE

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 CHEMBL1341. 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
CHEMBL2808 LXR-alpha Homo sapiens 0.967
CHEMBL4093 LXR-beta Homo sapiens 0.891
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.362
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.292

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2808 LXR-alpha Homo sapiens 0.906
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.881
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.803
CHEMBL4093 LXR-beta Homo sapiens 0.779
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.547
CHEMBL1163116 Cholesteryl ester transfer protein Oryctolagus cuniculus 0.441

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
165 163.9607 2.14 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
- - 1.94 1.94 0 8 0.57

Structural Alerts

There are 7 structural alerts for CHEMBL1341. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BG - Other analgesics and antipyretics
N02BG09 - methoxyflurane

ChemSpider ChemSpider:RFKMCNOHBTXSMU-UHFFFAOYSA-N
Wikipedia Methoxyflurane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1341



ACToR 76-38-0
Brenda 44414
ChEBI 6843
DrugBank DB01028
DrugCentral 1754
eMolecules 891340
EPA CompTox Dashboard DTXSID7025556
FDA SRS 30905R8O7B
Guide to Pharmacology 7234
Human Metabolome Database HMDB0015162
IBM Patent System EB942D86B027E3D721CA3315D28D4772
KEGG Ligand C07517
Mcule MCULE-6052691210
Nikkaji J2.405H
PharmGKB PA450434
PubChem 4116
PubChem: Thomson Pharma 14772496
SureChEMBL SCHEMBL121229
ZINC ZINC000000896988

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