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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL23497
CHEMBL23497
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H18N4O2

Additional synonyms for CHEMBL23497 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](c1ccccc1)n2cncc2C(=O)OCCC3(C)N=N3
Standard InChI InChI=1S/C16H18N4O2/c1-12(13-6-4-3-5-7-13)20-11-17-10-14(20) ...
Download InChI
Standard InChI Key DUOHNSBKYJHAMQ-GFCCVEGCSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL23497

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
298.4 298.143 3.22 6 68.84 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.05 3.02 3.02 2 22 0.77

Structural Alerts

There are 5 structural alerts for CHEMBL23497. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DUOHNSBKYJHAMQ-GFCCVEGCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL23497



BindingDB 50125936
Nikkaji J2.048.725I
PubChem 10859491
PubChem: Thomson Pharma 15903137
ZINC ZINC000013558833

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