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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL330868
CHEMBL330868
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14N4OS

Additional synonyms for CHEMBL330868 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Standard InChI InChI=1S/C15H14N4OS/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(1 ...
Download InChI
Standard InChI Key PGSPTCACZVPQJX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL330868

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
298.4 298.0888 2.95 3 87.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.66 2.03 1.51 3 21 0.77

Structural Alerts

There are 1 structural alerts for CHEMBL330868. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PGSPTCACZVPQJX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL330868



BindingDB 50407495
PubChem 462597
PubChem: Thomson Pharma 15097329
ZINC ZINC000005889226

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