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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL248391
CHEMBL248391
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H26N4O2

Additional synonyms for CHEMBL248391 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(N[C@@H]3C[C@H]3c4ccccc4)c(cnc2cc1OCCCc5cccnc5)C#N
Standard InChI InChI=1S/C28H26N4O2/c1-33-26-14-23-24(15-27(26)34-12-6-8-19- ...
Download InChI
Standard InChI Key NDZOHKAXFDFNIC-WIOPSUGQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL248391

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
- 5.38 5.26 5.25 4 34 0.34

Structural Alerts

There are 1 structural alerts for CHEMBL248391. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NDZOHKAXFDFNIC-WIOPSUGQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL248391



BindingDB 50221524
PubChem 44442736
ZINC ZINC000028952915

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