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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200733
CHEMBL1200733
Compound Name DESFLURANE
ChEMBL Synonyms I-653 | Desflurane | Suprane
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

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

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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200733

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
CHEMBL1871 Androgen Receptor Homo sapiens 0.880
CHEMBL5555 Acyl-CoA desaturase Homo sapiens 0.783
CHEMBL268 Cathepsin K Homo sapiens 0.766
CHEMBL4698 Malonyl-CoA decarboxylase Homo sapiens 0.746
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.563
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 0.506
CHEMBL5451 Sodium channel protein type X alpha subunit Homo sapiens 0.483
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.459
CHEMBL2366461 Cytochrome b6-f complex subunit 4 Spinacia oleracea 0.436
CHEMBL5353 Acyl-CoA desaturase 1 Mus musculus 0.403
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 0.327
CHEMBL5903 Activin receptor type-1 Homo sapiens 0.283
CHEMBL1870 Retinoid X receptor beta Homo sapiens 0.273
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.213



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1163116 Cholesteryl ester transfer protein Oryctolagus cuniculus 0.999
CHEMBL4698 Malonyl-CoA decarboxylase Homo sapiens 0.819
CHEMBL1871 Androgen Receptor Homo sapiens 0.746
CHEMBL5538 Histone-arginine methyltransferase CARM1 Mus musculus 0.735
CHEMBL5555 Acyl-CoA desaturase Homo sapiens 0.691
CHEMBL268 Cathepsin K Homo sapiens 0.689
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.518
CHEMBL4098 Cathepsin S Mus musculus 0.508
CHEMBL5451 Sodium channel protein type X alpha subunit Homo sapiens 0.446
CHEMBL2366461 Cytochrome b6-f complex subunit 4 Spinacia oleracea 0.361
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 0.314
CHEMBL5353 Acyl-CoA desaturase 1 Mus musculus 0.295
CHEMBL4133 Cyclooxygenase-1 Canis lupus familiaris 0.259
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.228

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

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
eMolecules 907267
Guide to Pharmacology 7156
Human Metabolome Database HMDB15320
IBM Patent System 33CCBCCA5748F312BA374B0C99BB1402
IBM Patents WO2007059019A2 US20050119207 EP1911481A2 US6305212 US20090205654 US6467333 US5480572 US20060225735 US20040147038 EP0454390A1 WO2010014684A2 WO2008141099A1 EP1804751A2 WO2002022195A2 US20090005282 EP0341004A2 US5676133 EP1594501A2 US20060008432 EP1586345A1 US20050137494 US20080097167 EP1506755A2 EP0939671B1 EP1016842B1 EP1323434A2 US20080255469 WO2003015672A1 WO2006075133A1 WO2005023175A2 US20100305208 EP0721348B1 US6244096 WO2010096299A1 WO2005048974A2 WO2010088911A1 EP0557658A1 US20050131502 US20090266358 US20090110720 US7235546 US20040122347 US5687777 WO1994029402A1 WO2003015673A1 WO2009111565A2 WO2001043733A2 WO2008116165A2 US5381836 US5990176 US20020177739 US20070078318 US5390665 US20080228054 US20080161711 US6225511 EP1778172A1 US20100224188 US20050033132 US20060205983 US7314046 EP0438218B1 WO2002094099A1 US6131571 EP1455888B1 US5846517 EP1610773A2 EP2155167A2 US20060018934 US7648039 EP1951248A2 US6835321 EP1331961B1 US20030209246 WO2003018102A2 EP0959815A1 EP1099102A1 EP1803473A2 EP1048947A2 US5653908 US20060024365 EP1521598A1 US20040204586 EP1114641A2 US6253577 EP0958842A1 EP1843996A2 WO2009126509A2 US20100258117 US20080234257 US7494981 US20050257790 US5670079 US20040136913 EP1016844A2 US20100081903 US6981947 US20060155239 US20100152880 US20050110950
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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