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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL76237
CHEMBL76237
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H22N2O3S

Additional synonyms for CHEMBL76237 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c3ccccc3
Standard InChI InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3) ...
Download InChI
Standard InChI Key AIJIQCBYMBZLJD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL76237

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
358.5 358.1351 2.99 6 51.54 BASE


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
- 9.21 3.39 1.59 3 25 0.68

Structural Alerts

There are no structural alerts for CHEMBL76237

Compound Cross References

ChemSpider ChemSpider:AIJIQCBYMBZLJD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL76237



BindingDB 34141
IBM Patent System C25B0926C1B92B94603C4A230F749D2D
Nikkaji J1.419.488F
PubChem 6918542
PubChem: Thomson Pharma 14901283
SureChEMBL SCHEMBL5499070
ZINC ZINC000013553349

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