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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL542258
CHEMBL542258
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16ClN3O4

Additional synonyms for CHEMBL542258 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.COC(=O)c1cccc(OC(=O)c2ccc(NC(=N)N)cc2)c1
Standard InChI InChI=1S/C16H15N3O4.ClH/c1-22-14(20)11-3-2-4-13(9-11)23-15(2 ...
Download InChI
Standard InChI Key BUVOFZMFTXIKLS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL542258

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
313.3 313.1063 2.08 7 114.5 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.84 2.38 .51 2 23 0.31

Structural Alerts

There are 7 structural alerts for CHEMBL542258. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BUVOFZMFTXIKLS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL542258



PubChem 13590036

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