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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL598040
CHEMBL598040
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17NO2S

Additional synonyms for CHEMBL598040 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC(=O)C(Cc2ccc(CCc3ccccc3)cc2)S1
Standard InChI InChI=1S/C18H17NO2S/c20-17-16(22-18(21)19-17)12-15-10-8-14(9 ...
Download InChI
Standard InChI Key JMFHANVPSHDDHT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL598040

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
311.4 311.098 3.37 5 46.17 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.34 - 4.26 3.21 2 22 0.92

Structural Alerts

There are 2 structural alerts for CHEMBL598040. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JMFHANVPSHDDHT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL598040



PubChem 46231436
SureChEMBL SCHEMBL6866703

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