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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL590830
CHEMBL590830
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H26N4O3

Additional synonyms for CHEMBL590830 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=NC(C2CCCCC2)(C1=O)c3cccc(NC(=O)c4occc4C)c3)N
Standard InChI InChI=1S/C22H26N4O3/c1-14-11-12-29-18(14)19(27)24-17-10-6-9- ...
Download InChI
Standard InChI Key CZSNUKITORTJBZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL590830

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
394.5 394.2005 3.4 4 100.93 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 7.19 .52 .3 2 29 0.83

Structural Alerts

There are no structural alerts for CHEMBL590830

Compound Cross References

ChemSpider ChemSpider:CZSNUKITORTJBZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL590830



BindingDB 50305469
IBM Patent System F1116FF05A37C9FE7373C9DA76DD1780
PubChem 16051586
PubChem: Thomson Pharma 24438036
SureChEMBL SCHEMBL4599087

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