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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL456179
CHEMBL456179
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15ClN4O

Additional synonyms for CHEMBL456179 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2CCC(=C(Cl)c2c1)\C=N\NC(=N)N
Standard InChI InChI=1S/C13H15ClN4O/c1-19-10-5-4-8-2-3-9(7-17-18-13(15)16)1 ...
Download InChI
Standard InChI Key WVFYFBFQAAFKRL-REZTVBANSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL456179

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
278.7 278.0934 2.14 4 83.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.2 2.13 1.98 1 19 0.45

Structural Alerts

There are 6 structural alerts for CHEMBL456179. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WVFYFBFQAAFKRL-REZTVBANSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL456179



PubChem 44588409
ZINC ZINC000040380394

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