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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL242849
CHEMBL242849
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H22N4O

Additional synonyms for CHEMBL242849 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Nc1nc2ccccc2c3cn(nc13)c4ccccc4)C(c5ccccc5)c6ccccc6
Standard InChI InChI=1S/C30H22N4O/c35-30(27(21-12-4-1-5-13-21)22-14-6-2-7-1 ...
Download InChI
Standard InChI Key UWPDTDVAOYNNDB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL242849

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
454.5 454.1794 6.34 5 59.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.49 5.79 6.41 6.4 6 35 0.33

Structural Alerts

There are 2 structural alerts for CHEMBL242849. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UWPDTDVAOYNNDB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL242849



BindingDB 50218905
PubChem 23643659
PubChem: Thomson Pharma 46503758
ZINC ZINC000028710902

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