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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL327708
CHEMBL327708
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H27FN4O6S

Additional synonyms for CHEMBL327708 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CCCOC(=O)c2ccc(cc2)S(=O)(=O)F)c3[nH]c(nc3C1=O)C4 ...
Download SMILES
Standard InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15- ...
Download InChI
Standard InChI Key XJLGXHIRSHTRPQ-UHFFFAOYSA-N

Sources

  • K4DD Project
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL327708

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
506.6 506.1635 2.86 9 133.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 1 1 10 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.69 2 5.37 5.35 3 35 0.27

Structural Alerts

There are 17 structural alerts for CHEMBL327708. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XJLGXHIRSHTRPQ-UHFFFAOYSA-N
PubChem SID: 11111196 SID: 50106287 SID: 85231053

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL327708



ACToR 156547-56-7
BindingDB 50039676
eMolecules 28290581
EPA CompTox Dashboard DTXSID00166094
IBM Patent System 278CED2802A9270C9CE913B2287F57C7
Nikkaji J602.088G
PubChem 133012
PubChem: Thomson Pharma 15283980 15480729
SureChEMBL SCHEMBL787826

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