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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104472
CHEMBL2104472
Compound Name APAFLURANE
ChEMBL Synonyms Apaflurane
Max Phase 0
Trade Names
Molecular Formula C3HF7

Additional synonyms for CHEMBL2104472 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(C(F)(F)F)C(F)(F)F
Standard InChI InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H
Standard InChI Key YFMFNYKEUDLDTL-UHFFFAOYSA-N

Molecule Features

CHEMBL2104472 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

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 3 structural alerts for CHEMBL2104472. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2104472

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104472. 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
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.967
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.651
CHEMBL4033 Cyclooxygenase-2 Canis lupus familiaris 0.600
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.418
CHEMBL4794 Vanilloid receptor Homo sapiens 0.381
CHEMBL4698 Malonyl-CoA decarboxylase Homo sapiens 0.239
CHEMBL2337 Glycine transporter 1 Homo sapiens 0.237



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1163116 Cholesteryl ester transfer protein Oryctolagus cuniculus 0.991
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.978
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.757
CHEMBL4033 Cyclooxygenase-2 Canis lupus familiaris 0.750
CHEMBL338 Dopamine transporter Rattus norvegicus 0.709
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.522
CHEMBL4698 Malonyl-CoA decarboxylase Homo sapiens 0.467
CHEMBL4794 Vanilloid receptor Homo sapiens 0.394
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.296
CHEMBL4133 Cyclooxygenase-1 Canis lupus familiaris 0.285
CHEMBL240 HERG Homo sapiens 0.278
CHEMBL2337 Glycine transporter 1 Homo sapiens 0.275
CHEMBL268 Cathepsin K Homo sapiens 0.251
CHEMBL313 Serotonin transporter Rattus norvegicus 0.219
CHEMBL238 Dopamine transporter Homo sapiens 0.203
CHEMBL2954 Cathepsin S Homo sapiens 0.200

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
170 169.9966 2.63 2 0 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.31 - -.24 -.24 0 10 0.56

Compound Cross References

ChemSpider ChemSpider:YFMFNYKEUDLDTL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104472



ACToR 431-89-0
eMolecules 909650
FDA SRS R40P36GDK6
IBM Patent System 7E36FC140C5942E7DA1FE969D46B84D3
MolPort MolPort-001-775-607
Nikkaji J28.278B
NMRShiftDB 89590
PubChem 67940
PubChem: Thomson Pharma 15147146
SureChEMBL SCHEMBL19860
ZINC ZINC08214485

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