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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL447996
CHEMBL447996
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H31F3N2O4S

Additional synonyms for CHEMBL447996 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@H](CC[C@H]3[C@H](\C=C\c4ccc ...
Download SMILES
Standard InChI InChI=1S/C28H31F3N2O4S/c1-16-26-24(23-10-9-22(33-38(2,35)36) ...
Download InChI
Standard InChI Key ZMJWVTFTEBJBQL-LIWLXMMZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL447996

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
548.6 548.1957 5.31 5 85.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 2 6 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.88 3.91 5.11 5.11 2 38 0.51

Structural Alerts

There are 2 structural alerts for CHEMBL447996. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZMJWVTFTEBJBQL-LIWLXMMZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL447996



BindingDB 50261108
PubChem 24878928
PubChem: Thomson Pharma 50134350
SureChEMBL SCHEMBL14360111
ZINC ZINC000044306092

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