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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL406538
CHEMBL406538
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H26Br2F3N5O

Additional synonyms for CHEMBL406538 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCc1c([nH]c2cc(Br)ccc12)C(c3c[nH]c4ccccc34)c5[nH]c6cc(Br)cc ...
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Standard InChI InChI=1S/C31H26Br2F3N5O/c32-16-5-7-19-21(9-11-37)28(40-25(19 ...
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Standard InChI Key YZRDPNPPJTVMET-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL406538

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
701.4 699.0456 7.8 9 102.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 5 2 6 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.16 9.45 7.72 5.7 6 42 0.11

Structural Alerts

There are 7 structural alerts for CHEMBL406538. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YZRDPNPPJTVMET-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL406538



BindingDB 50372625
PubChem 44454669

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