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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094520
CHEMBL2094520
Compound Name
ChEMBL Synonyms DNDI1417198
Max Phase 0
Trade Names
Molecular Formula C17H14O3S

Additional synonyms for CHEMBL2094520 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1\C(=C\c2ccccc2)\CCS(=O)(=O)c3ccccc13
Standard InChI InChI=1S/C17H14O3S/c18-17-14(12-13-6-2-1-3-7-13)10-11-21(19, ...
Download InChI
Standard InChI Key UUQMMJMDAHVZLU-WYMLVPIESA-N

Sources

  • Drugs for Neglected Diseases Initiative (DNDi)

Alternate Forms of Compound in ChEMBL


CHEMBL2094520

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
298.4 298.0664 3.13 1 51.21 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.2 1.2 2 21 0.76

Structural Alerts

There are 4 structural alerts for CHEMBL2094520. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UUQMMJMDAHVZLU-WYMLVPIESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094520



ACToR 40322-51-8
EPA CompTox Dashboard DTXSID90420354
PubChem 5476536

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