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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1784339
CHEMBL1784339
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H31FN2O5S

Additional synonyms for CHEMBL1784339 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(F)ccc1CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O
Standard InChI InChI=1S/C21H31FN2O5S/c1-17-14-20(22)5-4-19(17)3-2-18-6-10-2 ...
Download InChI
Standard InChI Key NYSZVCQWENKRKM-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1784339

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
442.6 442.1938 2.51 8 87.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.12 - 3.4 3.33 1 30 0.38

Structural Alerts

There are 11 structural alerts for CHEMBL1784339. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NYSZVCQWENKRKM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1784339



BindingDB 50345514
PubChem 54582073
ZINC ZINC000071282434

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