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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL456600
CHEMBL456600
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N4O

Additional synonyms for CHEMBL456600 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(CCc2ccccc12)\C=N\NC(=N)N
Standard InChI InChI=1S/C13H16N4O/c1-18-12-10(8-16-17-13(14)15)7-6-9-4-2-3- ...
Download InChI
Standard InChI Key HJRUQCVPHRPUOK-LZYBPNLTSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL456600

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
244.3 244.1324 1.46 3 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
- 9.16 1.74 1.57 1 18 0.43

Structural Alerts

There are 8 structural alerts for CHEMBL456600. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HJRUQCVPHRPUOK-LZYBPNLTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL456600



PubChem 44588416
ZINC ZINC000040380506

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