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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL576786
CHEMBL576786
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H24N2O9

Additional synonyms for CHEMBL576786 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C1CCN(CC1)C(=O)Oc2ccc(cc2)[N+](=O)[O-])(c3ccc4OCOc4c3)c5c ...
Download SMILES
Standard InChI InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-1 ...
Download InChI
Standard InChI Key SEGYOKHGGFKMCX-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL576786

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
520.5 520.1482 4.2 5 129.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 1 1 11 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.32 - 5.69 5.69 3 38 0.39

Structural Alerts

There are 10 structural alerts for CHEMBL576786. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SEGYOKHGGFKMCX-UHFFFAOYSA-N
PubChem SID: 137276081

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL576786



BindingDB 60622
Brenda 191280 15001 10270 206758
ChEBI 95015
eMolecules 27345057
EPA CompTox Dashboard DTXSID10648437
FDA SRS 7MZ1I2J68A
Guide to Pharmacology 5207
LINCS LSM-6246
MolPort MolPort-009-019-408
PubChem 25021165
PubChem: Thomson Pharma 85763719
Selleck jzl184
SureChEMBL SCHEMBL15094611
ZINC ZINC000043202741

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