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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL332091
CHEMBL332091
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H13N9O2

Additional synonyms for CHEMBL332091 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1cc2c(nc(NC(=O)Nc3ccncc3)n4nc(nc24)c5occc5)n1
Standard InChI InChI=1S/C17H13N9O2/c1-25-9-11-13(23-25)21-16(22-17(27)19-10 ...
Download InChI
Standard InChI Key KHRCLUNNZRRZTF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL332091

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
375.4 375.1192 2.31 3 128.06 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 0 11 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.08 6.68 2.43 .49 5 28 0.5

Structural Alerts

There are no structural alerts for CHEMBL332091

Compound Cross References

ChemSpider ChemSpider:KHRCLUNNZRRZTF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL332091



BindingDB 50117109
IBM Patent System 85C7A60BEF6B646A938ECDB27B298427
PubChem 9887859
PubChem: Thomson Pharma 15473648
SureChEMBL SCHEMBL1389221
ZINC ZINC000013475415

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