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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442330
CHEMBL442330
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H16N6OS

Additional synonyms for CHEMBL442330 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\N=C(\NCCSCN1N=C(C)C=CC1=O)/NC#N
Standard InChI InChI=1S/C11H16N6OS/c1-9-3-4-10(18)17(16-9)8-19-6-5-14-11(13 ...
Download InChI
Standard InChI Key WSYNABBKDRQAGX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL442330

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
280.4 280.1106 -0.11 5 95.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.09 -1.21 -1.21 1 19 0.26

Structural Alerts

There are 11 structural alerts for CHEMBL442330. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WSYNABBKDRQAGX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442330



PubChem 13048157
ZINC ZINC000040827915

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