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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1079966
CHEMBL1079966
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15N5O3

Additional synonyms for CHEMBL1079966 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(N\N=C\2/C(=O)NN=C2c3cnccc3OC)cc1
Standard InChI InChI=1S/C16H15N5O3/c1-23-11-5-3-10(4-6-11)18-20-15-14(19-21 ...
Download InChI
Standard InChI Key SVYQHTDGUMYYKA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1079966

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
325.3 325.1175 1.4 5 97.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.15 7.4 1.81 1.47 2 24 0.81

Structural Alerts

There are 5 structural alerts for CHEMBL1079966. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SVYQHTDGUMYYKA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1079966



PubChem 46880690
ZINC ZINC000049021495

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