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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1552821
CHEMBL1552821
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18N2O3S

Additional synonyms for CHEMBL1552821 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(NC(=O)N2c3ccccc3Sc4ccccc24)cc(OC)c1
Standard InChI InChI=1S/C21H18N2O3S/c1-25-15-11-14(12-16(13-15)26-2)22-21(2 ...
Download InChI
Standard InChI Key RKAREZGYJPQWOB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1552821

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
378.5 378.1038 5.54 3 50.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.67 - 4.48 4.48 3 27 0.65

Structural Alerts

There are no structural alerts for CHEMBL1552821

Compound Cross References

ChemSpider ChemSpider:RKAREZGYJPQWOB-UHFFFAOYSA-N
PubChem SID: 24273707

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1552821



eMolecules 1445941
Mcule MCULE-3495893358
MolPort MolPort-001-910-943
PubChem 1072456
ZINC ZINC000000780069

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