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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL276468
CHEMBL276468
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17N3O

Additional synonyms for CHEMBL276468 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1nc2cccc3CC(Cn1c23)NCC4CC4
Standard InChI InChI=1S/C14H17N3O/c18-14-16-12-3-1-2-10-6-11(8-17(14)13(10) ...
Download InChI
Standard InChI Key BZPXXRXAIGZHIA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL276468

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 1.67 3 50.08 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.99 9.87 2.42 .59 2 18 0.86

Structural Alerts

There are no structural alerts for CHEMBL276468

Compound Cross References

ChemSpider ChemSpider:BZPXXRXAIGZHIA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL276468



BindingDB 50368592
IBM Patent System 53D48EB8EEB9A0D3797C6518A9816039
Nikkaji J468.609H
PubChem 15745007
SureChEMBL SCHEMBL7347678

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