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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1968190
CHEMBL1968190
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H13NO2S

Additional synonyms for CHEMBL1968190 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1[C@@H]2C3SC([C@@H]2C(=O)N1c4ccccc4)c5ccccc35
Standard InChI InChI=1S/C18H13NO2S/c20-17-13-14(18(21)19(17)10-6-2-1-3-7-10 ...
Download InChI
Standard InChI Key WXWVOJOULGDMST-PJPHBNEVSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1968190

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
307.4 307.0667 3.34 1 37.38 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 7.36 7.36 2 22 0.76

Structural Alerts

There are 2 structural alerts for CHEMBL1968190. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WXWVOJOULGDMST-PJPHBNEVSA-N
PubChem SID: 493803

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1968190



PubChem 363255

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