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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL603761
CHEMBL603761
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H18N7O11PS

Additional synonyms for CHEMBL603761 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ncnc2c1nc(SCc3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])n2C4O[C@ ...
Download SMILES
Standard InChI InChI=1S/C17H18N7O11PS/c18-14-11-15(20-6-19-14)22(16-13(26)1 ...
Download InChI
Standard InChI Key OGVPCEMBXKSGRQ-AARXTDBFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL603761

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
559.4 559.0523 0.5 9 312.81 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
16 5 2 18 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.86 3.21 -1.25 -5.51 3 37 0.1

Structural Alerts

There are 13 structural alerts for CHEMBL603761. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OGVPCEMBXKSGRQ-AARXTDBFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL603761



PubChem 46873852

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