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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL248222
CHEMBL248222
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H26N4O2

Additional synonyms for CHEMBL248222 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c4ccccc4)c2cc1OCCCc5cccnc5
Standard InChI InChI=1S/C28H26N4O2/c1-33-26-15-24-23(14-27(26)34-12-6-8-19- ...
Download InChI
Standard InChI Key OWLHVXVPQWFVKL-WIOPSUGQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL248222

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
450.5 450.2056 5.49 9 80.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.37 5.26 5.25 4 34 0.34

Structural Alerts

There are 1 structural alerts for CHEMBL248222. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OWLHVXVPQWFVKL-WIOPSUGQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL248222



BindingDB 50221528
PubChem 44442735
ZINC ZINC000028952913

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