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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL416318
CHEMBL416318
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H15N3OS

Additional synonyms for CHEMBL416318 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1=C(\C(=N\c2ccccc2)\S)c3nc4ccccc4n3CC1
Standard InChI InChI=1S/C18H15N3OS/c22-15-10-11-21-14-9-5-4-8-13(14)20-17(2 ...
Download InChI
Standard InChI Key QNRBXIFESPTMST-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL416318

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
321.4 321.0936 4.37 2 50.41 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-4.83 6.81 4.21 2.14 3 23 0.42

Structural Alerts

There are 9 structural alerts for CHEMBL416318. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QNRBXIFESPTMST-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL416318



SureChEMBL SCHEMBL8873997
ZINC ZINC000100024959

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