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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2032016
CHEMBL2032016
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H24N6O4

Additional synonyms for CHEMBL2032016 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(Oc3ccc(NC(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6cccnc6)nc3 ...
Download SMILES
Standard InChI InChI=1S/C31H24N6O4/c1-36-29(20-7-6-15-32-18-20)28(31(39)37( ...
Download InChI
Standard InChI Key AIDASDNWZFQVSE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2032016

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
544.6 544.1859 5.23 7 113.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 1 2 10 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.38 6.04 4.41 4.39 6 41 0.29

Structural Alerts

There are 1 structural alerts for CHEMBL2032016. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AIDASDNWZFQVSE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2032016



BindingDB 50383208
IBM Patent System 7841BAFD8CE7C7EA0543359C44E1851D
PubChem 59598432
SureChEMBL SCHEMBL199399
ZINC ZINC000084652216

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