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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL295307
CHEMBL295307
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H13F6N7O2

Additional synonyms for CHEMBL295307 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F) ...
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Standard InChI InChI=1S/C20H13F6N7O2/c21-19(22,23)11-4-9(5-12(7-11)20(24,25 ...
Download InChI
Standard InChI Key OMZUEGWMXVHXNS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL295307

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
497.4 497.1035 3.47 4 131.84 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.86 10.14 5.15 2.65 4 35 0.37

Structural Alerts

There are 2 structural alerts for CHEMBL295307. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OMZUEGWMXVHXNS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL295307



BindingDB 50143063
Brenda 59067
PubChem 11156221
PubChem: Thomson Pharma 16235044
ZINC ZINC000013559917

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