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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL585927
CHEMBL585927
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H25N5O5

Additional synonyms for CHEMBL585927 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC1=C(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)C(=O)N(C=C1)c ...
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Standard InChI InChI=1S/C29H25N5O5/c1-30-21-12-14-34(18-7-5-4-6-8-18)29(36) ...
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Standard InChI Key DSTDNBAORRODRL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL585927

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
523.5 523.1856 2.54 8 114.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 1 10 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.6 4.91 2.5 2.48 4 39 0.34

Structural Alerts

There are 1 structural alerts for CHEMBL585927. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DSTDNBAORRODRL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL585927



BindingDB 50301356
IBM Patent System 072C67311726E8446E0623C64C8D0EBA
PubChem 44622837
PubChem: Thomson Pharma 87548014
SureChEMBL SCHEMBL199598
ZINC ZINC000045322880

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