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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66610
CHEMBL66610
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16N4O2

Additional synonyms for CHEMBL66610 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(CC=C)C(=O)c2c1nc(c3ccccc3)n2C
Standard InChI InChI=1S/C16H16N4O2/c1-4-10-20-15(21)12-14(19(3)16(20)22)17- ...
Download InChI
Standard InChI Key DKISSNPEWQAXRA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL66610

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
296.3 296.1273 1.29 3 61.82 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
- - 1.94 1.94 3 22 0.68

Structural Alerts

There are 3 structural alerts for CHEMBL66610. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DKISSNPEWQAXRA-UHFFFAOYSA-N
PubChem SID: 26756654

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66610



ACToR 149981-23-7
BindingDB 50045338
eMolecules 1934306
EPA CompTox Dashboard DTXSID20407835
IBM Patent System FF52D58DCD80F1D3B40F6841E9A4CD9C
Nikkaji J562.210G
PubChem 5053422
SureChEMBL SCHEMBL5411870
ZINC ZINC000013473643

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