ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL94306
CHEMBL94306
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H27NO5S

Additional synonyms for CHEMBL94306 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc(Oc2ccccc2)ccc1OCCCOc3cccc(c3)C4SC(=O)NC4=O
Standard InChI InChI=1S/C27H27NO5S/c1-2-8-19-17-23(33-21-10-4-3-5-11-21)13- ...
Download InChI
Standard InChI Key ZNLPWBJCSSSCCR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL94306

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
477.6 477.161 6.3 11 73.86 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.97 - 7 5.66 3 34 0.33

Structural Alerts

There are 3 structural alerts for CHEMBL94306. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZNLPWBJCSSSCCR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL94306



Guide to Pharmacology 2665
Nikkaji J2.028.379C
PubChem 9827261
PubChem: Drugs of the Future 22395461
PubChem: Thomson Pharma 14809944
SureChEMBL SCHEMBL5209134

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