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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL46065
CHEMBL46065
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H5N5OS

Additional synonyms for CHEMBL46065 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=NC(=O)C2N=C(S)N=C2N1
Standard InChI InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h1H,(H4,6, ...
Download InChI
Standard InChI Key QZACDTSNHPJXQC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL46065

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
183.2 183.0215 -1.5 0 92.2 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.42 - -.54 -2.39 0 12 0.4

Structural Alerts

There are 6 structural alerts for CHEMBL46065. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QZACDTSNHPJXQC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL46065



PubChem 44292677

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