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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6557
CHEMBL6557
Compound Name PNU-22394
ChEMBL Synonyms PNU-22394
Max Phase 0
Trade Names
Molecular Formula C13H16N2

Additional synonyms for CHEMBL6557 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1c2CCNCCc2c3ccccc13
Standard InChI InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11 ...
Download InChI
Standard InChI Key ZBXDOQWPGBISAR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL6557

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
200.3 200.1313 2.27 0 16.96 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.73 2.14 -.77 2 15 0.69

Structural Alerts

There are no structural alerts for CHEMBL6557

Compound Cross References

ChemSpider ChemSpider:ZBXDOQWPGBISAR-UHFFFAOYSA-N
Wikipedia PNU-22394

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL6557



BindingDB 50130095
ChEBI 92297
IBM Patent System 17EFEC7466224D617B38B28A688F639C
LINCS LSM-2360
Nikkaji J383.807B
PubChem 27559
PubChem: Thomson Pharma 15463219
SureChEMBL SCHEMBL5364550
ZINC ZINC000002018607

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