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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL155326
CHEMBL155326
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14N4O

Additional synonyms for CHEMBL155326 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Nc1ccccc1c2occn2)C3=NCCN3
Standard InChI InChI=1S/C13H14N4O/c1-2-4-11(17-9-12-14-5-6-15-12)10(3-1)13- ...
Download InChI
Standard InChI Key PBLOKLHEMAJIKI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL155326

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
242.3 242.1168 1.76 4 62.45 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.29 1.29 -.67 2 18 0.86

Structural Alerts

There are no structural alerts for CHEMBL155326

Compound Cross References

ChemSpider ChemSpider:PBLOKLHEMAJIKI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL155326



BindingDB 50421599
IBM Patent System 5CCD48B179CF7D494353DB8F466A8DEC
Nikkaji J1.700.246E
PubChem 22493352
SureChEMBL SCHEMBL6367563
ZINC ZINC000013438362

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