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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200733
CHEMBL1200733
Compound Name DESFLURANE
ChEMBL Synonyms I-653 | SUPRANE | DESFLURANE
Max Phase 4 (Approved)
Trade Names SUPRANE
Molecular Formula C3H2F6O

Additional synonyms for CHEMBL1200733 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)OC(F)C(F)(F)F
Standard InChI InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H
Standard InChI Key DPYMFVXJLLWWEU-UHFFFAOYSA-N

Sources

  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1200733

Molecule Features

CHEMBL1200733 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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
Glycine receptor (alpha-1/beta) positive modulator Glycine receptor (alpha-1/beta) PubMed
Potassium channel subfamily K member 10 opener Potassium channel subfamily K member 10 PubMed PubMed PubMed PubMed
Potassium channel subfamily K member 18 opener Potassium channel subfamily K member 18 PubMed PubMed PubMed PubMed
Potassium channel subfamily K member 2 opener Potassium channel subfamily K member 2 PubMed PubMed PubMed PubMed
Potassium channel subfamily K member 3 opener Potassium channel subfamily K member 3 PubMed PubMed PubMed PubMed
Potassium channel subfamily K member 9 opener Potassium channel subfamily K member 9 PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
COLORECTAL NEOPLASMSD015179EFO:0000365COLORECTAL ADENOCARCINOMA2ClinicalTrials
POSTOPERATIVE COMPLICATIONSD011183EFO:0005323POST-OPERATIVE SIGN OR SYMPTOM1ClinicalTrials

Clinical Data

ClinicalTrials.gov DESFLURANE
The Cochrane Collaboration DESFLURANE

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 CHEMBL1200733. 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
CHEMBL4017 Sodium channel protein type X alpha subunit Rattus norvegicus 0.766
CHEMBL268 Cathepsin K Homo sapiens 0.630
CHEMBL5555 Acyl-CoA desaturase Homo sapiens 0.594
CHEMBL4098 Cathepsin S Mus musculus 0.429
CHEMBL4698 Malonyl-CoA decarboxylase Homo sapiens 0.402
CHEMBL1871 Androgen Receptor Homo sapiens 0.322
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.276
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.274
CHEMBL2366461 Cytochrome b6-f complex subunit 4 Spinacia oleracea 0.262
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.256
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 0.238
CHEMBL3272 Cathepsin L2 Homo sapiens 0.223
CHEMBL5353 Acyl-CoA desaturase 1 Mus musculus 0.203



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1163116 Cholesteryl ester transfer protein Oryctolagus cuniculus 0.997
CHEMBL4017 Sodium channel protein type X alpha subunit Rattus norvegicus 0.700
CHEMBL268 Cathepsin K Homo sapiens 0.563
CHEMBL5538 Histone-arginine methyltransferase CARM1 Mus musculus 0.559
CHEMBL4698 Malonyl-CoA decarboxylase Homo sapiens 0.507
CHEMBL5555 Acyl-CoA desaturase Homo sapiens 0.478
CHEMBL3272 Cathepsin L2 Homo sapiens 0.465
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.273
CHEMBL4098 Cathepsin S Mus musculus 0.223
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.219
CHEMBL2366461 Cytochrome b6-f complex subunit 4 Spinacia oleracea 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
168 168.001 2.24 3 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
- - 1.88 1.88 0 10 0.59

Structural Alerts

There are 1 structural alerts for CHEMBL1200733. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01A - ANESTHETICS, GENERAL
N01AB - Halogenated hydrocarbons
N01AB07 - desflurane

ChemSpider ChemSpider:DPYMFVXJLLWWEU-UHFFFAOYSA-N
DailyMed desflurane
Wikipedia Desflurane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200733



ACToR 57041-67-5
ChEBI 4445
DrugBank DB01189
DrugCentral 811
eMolecules 907267
Guide to Pharmacology 7156
Human Metabolome Database HMDB15320
IBM Patent System 33CCBCCA5748F312BA374B0C99BB1402
KEGG Ligand C07519
Nikkaji J444.212A
PharmGKB PA164749136
PubChem 42113
PubChem: Drugs of the Future 12014271
PubChem: Thomson Pharma 15219463
SureChEMBL SCHEMBL62917

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