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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL130566
CHEMBL130566
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H20N4O3

Additional synonyms for CHEMBL130566 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ccc(cc1)C2=NN(CCn3ccnc3)C(=O)c4ccccc24
Standard InChI InChI=1S/C22H20N4O3/c1-2-29-22(28)17-9-7-16(8-10-17)20-18-5- ...
Download InChI
Standard InChI Key LVEGBCWMXGVFHJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL130566

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
388.4 388.1535 3.14 6 79.01 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.77 3.29 3.2 4 29 0.47

Structural Alerts

There are 1 structural alerts for CHEMBL130566. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LVEGBCWMXGVFHJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL130566



PubChem 10407955
PubChem: Thomson Pharma 15425419
ZINC ZINC000013600509

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