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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL333550
CHEMBL333550
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H25NO4S2

Additional synonyms for CHEMBL333550 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1ccc(cc1)c2oc(CCc3cccc(OCC(=O)O)c3)nc2c4ccc(SC)cc4
Standard InChI InChI=1S/C27H25NO4S2/c1-33-22-11-7-19(8-12-22)26-27(20-9-13- ...
Download InChI
Standard InChI Key QAXLMCBIKSVCSC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL333550

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
491.6 491.1225 6.7 10 72.56 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.18 1.34 4.84 1.21 4 34 0.25

Structural Alerts

There are no structural alerts for CHEMBL333550

Compound Cross References

ChemSpider ChemSpider:QAXLMCBIKSVCSC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL333550



Nikkaji J511.236B
PubChem 11755375
PubChem: Thomson Pharma 16863130
ZINC ZINC000013727448

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