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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL158139
CHEMBL158139
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H20N4O3

Additional synonyms for CHEMBL158139 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1cncc1C(OCc2ccc(cc2c3ccc4OCOc4c3)C#N)c5ccc(cc5)C#N
Standard InChI InChI=1S/C27H20N4O3/c1-31-16-30-14-24(31)27(20-5-2-18(12-28) ...
Download InChI
Standard InChI Key CJOWDGQKVQMHOD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL158139

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
448.5 448.1535 4.87 6 93.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.21 3.57 3.54 4 34 0.42

Structural Alerts

There are 1 structural alerts for CHEMBL158139. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CJOWDGQKVQMHOD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL158139



BindingDB 13386
IBM Patent System D6029848B7B018EF3CCD3B989F6EE4B4
PubChem 10138658
PubChem: Thomson Pharma 15129902
SureChEMBL SCHEMBL5089090

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