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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL274784
CHEMBL274784
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17N3O

Additional synonyms for CHEMBL274784 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CN2CC(Oc3cccc(C1)c23)C4=NCCN4
Standard InChI InChI=1S/C14H17N3O/c1-3-10-4-2-8-17-9-12(14-15-6-7-16-14)18- ...
Download InChI
Standard InChI Key PKQKKYYDWMTZCD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL274784

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
243.3 243.1372 1.2 1 36.86 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.77 .37 -1.52 1 18 0.81

Structural Alerts

There are no structural alerts for CHEMBL274784

Compound Cross References

ChemSpider ChemSpider:PKQKKYYDWMTZCD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL274784



BindingDB 50127600
IBM Patent System 7284F68618BBC93A363DF2A4F7074CBD
Nikkaji J1.293.318E
PubChem 10922759
PubChem: Thomson Pharma 15973474

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