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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2032013
CHEMBL2032013
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H29N5O5

Additional synonyms for CHEMBL2032013 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(Oc3ccc(NC(=O)C4=C(C5CCOCC5)N(C)N(C4=O)c6ccccc6)nc3 ...
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Standard InChI InChI=1S/C31H29N5O5/c1-35-29(20-13-16-40-17-14-20)28(31(38)3 ...
Download InChI
Standard InChI Key QAXSZRIWQDFFMT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2032013

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
551.6 551.2169 5.07 7 109.5 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
9.64 4.84 2.66 2.66 5 41 0.3

Structural Alerts

There are 1 structural alerts for CHEMBL2032013. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QAXSZRIWQDFFMT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2032013



BindingDB 50383170
IBM Patent System 9FD2CF05B80ECF902C2645F283B26203
PubChem 11963388
PubChem: Thomson Pharma 17421946
SureChEMBL SCHEMBL197515
ZINC ZINC000084652561

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