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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL80217
CHEMBL80217
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C39H41N5O2

Additional synonyms for CHEMBL80217 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(CCCNC(=O)c1ccc(C)c2cc3cccc(C)c3nc12)CCCNC(=O)c4ccc(C)c5cc ...
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Standard InChI InChI=1S/C39H41N5O2/c1-24-14-16-30(36-32(24)22-28-12-6-10-26 ...
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Standard InChI Key QILJHQDEWQGQAX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL80217

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
611.8 611.326 7.19 10 87.22 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.64 8.98 8.19 6.6 6 46 0.13

Structural Alerts

There are 6 structural alerts for CHEMBL80217. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QILJHQDEWQGQAX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL80217



IBM Patent System C2B8599723FE223A3835766523DD75D6
Nikkaji J1.359.547J
PubChem 10627576
PubChem: Thomson Pharma 15657974
SureChEMBL SCHEMBL7567238
ZINC ZINC000026470414

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