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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL473540
CHEMBL473540
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H15N3O5S

Additional synonyms for CHEMBL473540 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3Sc4cc(ccc4C3=O)[N+](=O)[O-] ...
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Standard InChI InChI=1S/C19H15N3O5S/c1-19(2)17(23)16(13-7-10(9-20)3-6-14(13 ...
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Standard InChI Key WOPVVDCZRMHHHV-SJORKVTESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL473540

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
397.4 397.0732 2.84 2 144.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.98 - 4.02 4.02 2 28 0.47

Structural Alerts

There are 7 structural alerts for CHEMBL473540. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WOPVVDCZRMHHHV-SJORKVTESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL473540



BindingDB 50247816
PubChem 44564387
ZINC ZINC000040913517

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