ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3314739
CHEMBL3314739
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H12O3S

Additional synonyms for CHEMBL3314739 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(Cc2ccccc2)ccc3C(=O)c4ccsc4C(=O)c13
Standard InChI InChI=1S/C19H12O3S/c20-16-12(10-11-4-2-1-3-5-11)6-7-13-15(16 ...
Download InChI
Standard InChI Key DVDDYTZBTFAJLF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3314739

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
320.4 320.0507 3.82 2 54.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.75 - 5.16 4.42 3 23 0.61

Structural Alerts

There are 5 structural alerts for CHEMBL3314739. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DVDDYTZBTFAJLF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3314739



PubChem 118707740
ZINC ZINC000299831722

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