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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1491311
CHEMBL1491311
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14N2O4S

Additional synonyms for CHEMBL1491311 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1Cc2c(O)nc(S)nc2O)C(=O)C
Standard InChI InChI=1S/C14H14N2O4S/c1-7(17)8-3-4-11(20-2)9(5-8)6-10-12(18) ...
Download InChI
Standard InChI Key QOLWAAREQGKDIW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1491311

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
306.3 306.0674 1.98 4 92.54 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.18 13.85 1.4 -3.06 2 21 0.45

Structural Alerts

There are 6 structural alerts for CHEMBL1491311. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QOLWAAREQGKDIW-UHFFFAOYSA-N
PubChem SID: 49665669

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1491311



eMolecules 937098
Mcule MCULE-1260486475
MolPort MolPort-001-983-467
PubChem 838905
ZINC ZINC000006493015

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