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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2430597
CHEMBL2430597
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13N3O2S

Additional synonyms for CHEMBL2430597 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NN=C2CSc3cc(OCc4ccccc4)ccc3N12
Standard InChI InChI=1S/C16H13N3O2S/c20-16-18-17-15-10-22-14-8-12(6-7-13(14 ...
Download InChI
Standard InChI Key VFGZUPCXJDHWOL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2430597

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
311.4 311.0728 2.75 3 59.91 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.62 .08 1.93 .35 3 22 0.81

Structural Alerts

There are no structural alerts for CHEMBL2430597

Compound Cross References

ChemSpider ChemSpider:VFGZUPCXJDHWOL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2430597



PubChem 73355370
ZINC ZINC000096929623

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