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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13789
CHEMBL13789
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16N2O

Additional synonyms for CHEMBL13789 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Oc1ccccc1c2ccccc2)C3=NCCN3
Standard InChI InChI=1S/C16H16N2O/c1-2-6-13(7-3-1)14-8-4-5-9-15(14)19-12-16 ...
Download InChI
Standard InChI Key BPRZPBVOIULUSI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13789

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
252.3 252.1263 2.73 4 33.62 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.81 3.38 1.52 2 19 0.91

Structural Alerts

There are no structural alerts for CHEMBL13789

Compound Cross References

ChemSpider ChemSpider:BPRZPBVOIULUSI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13789



BindingDB 50421578
IBM Patent System EB0506AA25776AC516867A91CDE20E5C
Nikkaji J1.681.853D
PubChem 44269124
SureChEMBL SCHEMBL3176645
ZINC ZINC000013437787

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