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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL606055
CHEMBL606055
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H18ClN6O9PS

Additional synonyms for CHEMBL606055 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ncnc2c1nc(SCc3ccc(cc3Cl)[N+](=O)[O-])n2C4O[C@H](COP(=O)(O ...
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Standard InChI InChI=1S/C17H18ClN6O9PS/c18-9-3-8(24(27)28)2-1-7(9)5-35-17-2 ...
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Standard InChI Key BJWPKYVUDCTLID-AARXTDBFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL606055

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
548.9 548.0282 1.27 8 267 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
14 5 2 15 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.86 3.18 -.69 -4.95 3 35 0.12

Structural Alerts

There are 10 structural alerts for CHEMBL606055. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BJWPKYVUDCTLID-AARXTDBFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL606055



PubChem 46873904

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