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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1771603
CHEMBL1771603
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H14N9O2+

Additional synonyms for CHEMBL1771603 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1cc2c(nc(NC(=O)N[n+]3ccccc3)n4nc(nc24)c5occc5)n1
Standard InChI InChI=1S/C17H13N9O2/c1-24-10-11-13(21-24)19-16(20-17(27)23-2 ...
Download InChI
Standard InChI Key VTVJPAMEFYSPJV-UHFFFAOYSA-O

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1771603

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
376.4 376.1265 1.33 3 119.05 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 11 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.92 .92 .52 -1.47 5 28 0.46

Structural Alerts

There are 2 structural alerts for CHEMBL1771603. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VTVJPAMEFYSPJV-UHFFFAOYSA-O

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1771603



BindingDB 50343133
PubChem 54587496
ZINC ZINC000071332259

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