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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1607749
CHEMBL1607749
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16N2O3S

Additional synonyms for CHEMBL1607749 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1C)S(=O)(=O)n2c(C)nc3ccccc23
Standard InChI InChI=1S/C16H16N2O3S/c1-11-10-13(8-9-16(11)21-3)22(19,20)18- ...
Download InChI
Standard InChI Key WXGIUWYVLONZRR-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1607749

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
316.4 316.0882 2.9 3 61.19 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.59 3.47 3.47 3 22 0.75

Structural Alerts

There are no structural alerts for CHEMBL1607749

Compound Cross References

ChemSpider ChemSpider:WXGIUWYVLONZRR-UHFFFAOYSA-N
PubChem SID: 47196781

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1607749



BindingDB 50447060
eMolecules 2195334
Mcule MCULE-5055304804
MolPort MolPort-000-692-040
PubChem 2930802
ZINC ZINC000004302588

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