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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1092271
CHEMBL1092271
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H9N5OS2

Additional synonyms for CHEMBL1092271 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C=CCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4
Standard InChI InChI=1S/C13H9N5OS2/c1-2-5-17-11-9(21-13(17)20)12-15-10(8-4- ...
Download InChI
Standard InChI Key NCNRJOXPEWXOGN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1092271

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
315.4 315.0249 3.32 3 61.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.53 3.53 4 21 0.43

Structural Alerts

There are 6 structural alerts for CHEMBL1092271. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NCNRJOXPEWXOGN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1092271



BindingDB 50315541
PubChem 46865434
PubChem: Thomson Pharma 99304389
ZINC ZINC000049069606

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