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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1194762
CHEMBL1194762
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15N3

Additional synonyms for CHEMBL1194762 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N#CCCCCCc1cccc2cncn12
Standard InChI InChI=1S/C13H15N3/c14-9-4-2-1-3-6-12-7-5-8-13-10-15-11-16(12 ...
Download InChI
Standard InChI Key QQDBJEJYQNPHFD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1194762

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
213.3 213.1266 2.96 5 41.09 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.85 1.41 .84 2 16 0.72

Structural Alerts

There are 4 structural alerts for CHEMBL1194762. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QQDBJEJYQNPHFD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1194762



BindingDB 50025968
IBM Patent System 917BE38A07253A08A4D7E660986DAA6B
PubChem 15586475
SureChEMBL SCHEMBL10979256
ZINC ZINC000029409928

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