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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2443044
CHEMBL2443044
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H22N4O7

Additional synonyms for CHEMBL2443044 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC(CC1)NC(=O)c2cc(on2)c3c(O)cc(O)cc3Oc4ccc(cc4)[N+](=O)[ ...
Download SMILES
Standard InChI InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33 ...
Download InChI
Standard InChI Key YLQODGGPIHWTHR-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2443044

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
454.4 454.1488 3.28 6 151.2 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 0 11 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.69 - 2.71 .84 3 33 0.38

Structural Alerts

There are 5 structural alerts for CHEMBL2443044. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YLQODGGPIHWTHR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2443044



BindingDB 50442760
IBM Patent System 26944065E4074204E035EA4BD7669D04
MolPort MolPort-035-395-884
PDBe 9UN
PubChem: Thomson Pharma 103055213
SureChEMBL SCHEMBL657965
ZINC ZINC000095921417

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