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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104979
CHEMBL2104979
Compound Name PERFLUBUTANE
ChEMBL Synonyms AI-700 | PERFLUBUTANE
Max Phase 3
Trade Names
Molecular Formula C4F10

Additional synonyms for CHEMBL2104979 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Standard InChI InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
Standard InChI Key KAVGMUDTWQVPDF-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104979

Molecule Features

CHEMBL2104979 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

ClinicalTrials.gov PERFLUBUTANE
The Cochrane Collaboration PERFLUBUTANE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104979. 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
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.875
CHEMBL4698 Malonyl-CoA decarboxylase Homo sapiens 0.874
CHEMBL4093 LXR-beta Homo sapiens 0.770
CHEMBL2808 LXR-alpha Homo sapiens 0.676
CHEMBL3714704 Kinase Mus musculus 0.403
CHEMBL1908389 Mitogen-activated protein kinase kinase kinase 12 Homo sapiens 0.297
CHEMBL4897 Serine/threonine-protein kinase PLK3 Homo sapiens 0.248
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.231
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 0.214



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.891
CHEMBL4093 LXR-beta Homo sapiens 0.865
CHEMBL4698 Malonyl-CoA decarboxylase Homo sapiens 0.855
CHEMBL2808 LXR-alpha Homo sapiens 0.708
CHEMBL3112387 Glucokinase Mus musculus 0.680
CHEMBL3714704 Kinase Mus musculus 0.367
CHEMBL4897 Serine/threonine-protein kinase PLK3 Homo sapiens 0.293
CHEMBL1908389 Mitogen-activated protein kinase kinase kinase 12 Homo sapiens 0.266
CHEMBL268 Cathepsin K Homo sapiens 0.233
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 0.221

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
238 237.984 3.38 1 0 -


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
- - 3.68 3.68 0 14 0.61

Structural Alerts

There are 6 structural alerts for CHEMBL2104979. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KAVGMUDTWQVPDF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104979



ACToR 161107-53-5 355-25-9
ChEBI 134964
DrugBank DB12821
DrugCentral 3999
eMolecules 907032
EPA CompTox Dashboard DTXSID5059876
FDA SRS SE4TWR0K2C
IBM Patent System 7F51EAFE1C5DDF669072D7F85C6EF8D0
MolPort MolPort-000-158-004
Nikkaji J2.580A
NMRShiftDB 10016595
PubChem 9638
PubChem: Thomson Pharma 15196358
SureChEMBL SCHEMBL111514
ZINC ZINC000056897668

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