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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL289390
CHEMBL289390
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H23ClN4O7S3

Additional synonyms for CHEMBL289390 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1cc(ccc1Cl)S(=O)(=O)NCCNCC(O)COc2cccc3NC(=O)CSc23
Standard InChI InChI=1S/C19H23ClN4O7S3/c20-14-5-4-13(8-17(14)33(21,27)28)34 ...
Download InChI
Standard InChI Key AUZYBLAIJMTQCQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL289390

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
551.1 550.0417 0.34 11 176.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 5 1 11 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.18 7.6 .53 .09 2 34 0.25

Structural Alerts

There are 3 structural alerts for CHEMBL289390. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AUZYBLAIJMTQCQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL289390



BindingDB 50040076
Nikkaji J532.005D
PubChem 11757304
PubChem: Thomson Pharma 16865080

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