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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL371658
CHEMBL371658
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H28N6O

Additional synonyms for CHEMBL371658 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc4ccc(Cc5ccccc5)cc4
Standard InChI InChI=1S/C28H28N6O/c29-18-23-19-31-26-20-32-27(30-10-11-34-1 ...
Download InChI
Standard InChI Key PXRDIWAVNLQFBI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL371658

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
464.6 464.2325 4.44 8 86.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.71 3.99 3.91 4 35 0.4

Structural Alerts

There are no structural alerts for CHEMBL371658

Compound Cross References

ChemSpider ChemSpider:PXRDIWAVNLQFBI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL371658



BindingDB 50173838
IBM Patent System 9C9D19CE6EE4AE162D0A548508025130
PubChem 11496376
PubChem: Thomson Pharma 16598281
SureChEMBL SCHEMBL4772416
ZINC ZINC000028529865

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