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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104694
CHEMBL2104694
Compound Name ACEFLURANOL
ChEMBL Synonyms BX 591 | ACEFLURANOL
Max Phase 0
Trade Names
Molecular Formula C25H26F2O8

Additional synonyms for CHEMBL2104694 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C(C)c1cc(F)c(OC(=O)C)c(OC(=O)C)c1)c2cc(F)c(OC(=O)C)c(OC( ...
Download SMILES
Standard InChI InChI=1S/C25H26F2O8/c1-7-19(18-9-21(27)25(35-16(6)31)23(11-1 ...
Download InChI
Standard InChI Key WSTGQGOLZDAWND-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104694

Molecule Features

CHEMBL2104694 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ACEFLURANOL
The Cochrane Collaboration ACEFLURANOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104694. 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
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.218

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.292

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
492.5 492.1596 4.96 8 105.2 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.96 3.96 2 35 0.38

Structural Alerts

There are 3 structural alerts for CHEMBL2104694. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WSTGQGOLZDAWND-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104694



ACToR 80595-73-9
PubChem 170368
PubChem: Thomson Pharma 14859566
SureChEMBL SCHEMBL2110861

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