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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL385289
CHEMBL385289
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H33BrN6O2

Additional synonyms for CHEMBL385289 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1N2CCN(CCCCNC(=O)c3nnn(Cc4ccccc4Br)c3C)CC2
Standard InChI InChI=1S/C26H33BrN6O2/c1-20-25(29-30-33(20)19-21-9-3-4-10-22 ...
Download InChI
Standard InChI Key YFSQZKVPESKTJY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL385289

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
541.5 540.1848 3.74 10 75.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 1 8 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.87 7.81 3.76 3.34 3 35 0.39

Structural Alerts

There are 4 structural alerts for CHEMBL385289. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YFSQZKVPESKTJY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL385289



BindingDB 50119506
PubChem 11699516
PubChem: Thomson Pharma 16804012
ZINC ZINC000044053286

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