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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL522727
CHEMBL522727
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H15N3O5

Additional synonyms for CHEMBL522727 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC(=O)C(=Cc2ccc(OCCOc3ccc(cc3)C#N)cc2)C(=O)N1
Standard InChI InChI=1S/C20H15N3O5/c21-12-14-3-7-16(8-4-14)28-10-9-27-15-5- ...
Download InChI
Standard InChI Key MNCKLTMXSGWKTH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL522727

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
377.4 377.1012 2.36 6 117.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.24 - 1.39 1 2 28 0.45

Structural Alerts

There are 6 structural alerts for CHEMBL522727. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MNCKLTMXSGWKTH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL522727



BindingDB 50265171
PubChem 44580550
ZINC ZINC000040424782

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