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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL42500
CHEMBL42500
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H17N5O4S

Additional synonyms for CHEMBL42500 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccccc1C(=O)NC(=O)Nc2cccc(c2)C3CN4CCSC4=N3
Standard InChI InChI=1S/C19H17N5O4S/c25-17(14-6-1-2-7-16(14)24(27)28)22-18( ...
Download InChI
Standard InChI Key IUVOLXDWWJDXMQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL42500

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
411.4 411.1001 3.02 4 116.94 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.47 10.22 2.96 1.07 2 29 0.59

Structural Alerts

There are 5 structural alerts for CHEMBL42500. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IUVOLXDWWJDXMQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL42500



PubChem 14913755

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