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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL121952
CHEMBL121952
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16N4O2

Additional synonyms for CHEMBL121952 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(ccc2nc(ccc12)N3CCNCC3)[N+](=O)[O-]
Standard InChI InChI=1S/C14H16N4O2/c1-10-11-2-5-14(17-8-6-15-7-9-17)16-12(1 ...
Download InChI
Standard InChI Key KKEVYHGPDIROPX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL121952

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
272.3 272.1273 1.86 2 71.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.44 2.33 1.33 2 20 0.67

Structural Alerts

There are 4 structural alerts for CHEMBL121952. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KKEVYHGPDIROPX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL121952



BindingDB 50121451
PubChem 10038872
PubChem: Thomson Pharma 15021511
ZINC ZINC000013533317

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