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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2097861
CHEMBL2097861
Compound Name
ChEMBL Synonyms GSK1303831A
Max Phase 0
Trade Names
Molecular Formula C16H12N2O4S

Additional synonyms for CHEMBL2097861 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(O)c(c1)C(=O)c2cnn(c2)C(=O)c3cccs3
Standard InChI InChI=1S/C16H12N2O4S/c1-22-11-4-5-13(19)12(7-11)15(20)10-8-1 ...
Download InChI
Standard InChI Key NMFDPPAYWSPLCA-UHFFFAOYSA-N

Sources

  • GSK Tuberculosis Screening

Alternate Forms of Compound in ChEMBL


CHEMBL2097861

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
328.4 328.0518 2.58 4 81.42 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.69 - 2.9 2.71 3 23 0.74

Structural Alerts

There are 2 structural alerts for CHEMBL2097861. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NMFDPPAYWSPLCA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2097861



Mcule MCULE-3400229078
MolPort MolPort-028-813-876
PubChem 4788979
ZINC ZINC000006560519

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