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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 ACEFLURANOL | BX 591
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

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
492.5 492.1596 4.7 12 105.19 -


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 0.31

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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