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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL63080
CHEMBL63080
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15N5OS

Additional synonyms for CHEMBL63080 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(C)n2cc(nc2nc1SC)c3noc(C)n3
Standard InChI InChI=1S/C13H15N5OS/c1-5-9-7(2)18-6-10(11-14-8(3)19-17-11)15 ...
Download InChI
Standard InChI Key ZBNDILKOZLJGDQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL63080

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
289.4 289.0997 2.68 3 69.11 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .06 2.1 2.1 3 20 0.55

Structural Alerts

There are no structural alerts for CHEMBL63080

Compound Cross References

ChemSpider ChemSpider:ZBNDILKOZLJGDQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL63080



IBM Patent System 0887BA5EDCF9B9C23D45F6AC2F5E9A0C
Nikkaji J420.217A
PubChem 13669932
SureChEMBL SCHEMBL10377271
ZINC ZINC000013822381

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