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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL201721
CHEMBL201721
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H20N4O4

Additional synonyms for CHEMBL201721 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3
Standard InChI InChI=1S/C22H20N4O4/c1-25-18-12-17(24-20(18)21(28)26(2)22(25 ...
Download InChI
Standard InChI Key BUEJCBZTDZRXBI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL201721

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
404.4 404.1485 2.25 5 98.12 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
13.33 .36 2.98 2.98 4 30 0.53

Structural Alerts

There are no structural alerts for CHEMBL201721

Compound Cross References

ChemSpider ChemSpider:BUEJCBZTDZRXBI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL201721



BindingDB 50410718
IBM Patent System A55D533F293513BC86F55789F8457300
PubChem 11632785
PubChem: Thomson Pharma 16735952
SureChEMBL SCHEMBL6513402
ZINC ZINC000013678787

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