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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL493975
CHEMBL493975
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H31FN2O4S

Additional synonyms for CHEMBL493975 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/C27H31FN2O4S/c1-16-26-24(11-8-21-7-6-18(15-29-21)17 ...
Download InChI
Standard InChI Key CKKWHHWNHZSSPN-LIWLXMMZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL493975

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
498.6 498.1989 4.43 5 85.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.88 3.91 4.49 4.49 2 35 0.62

Structural Alerts

There are 2 structural alerts for CHEMBL493975. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CKKWHHWNHZSSPN-LIWLXMMZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL493975



BindingDB 50261107
PubChem 24878927
PubChem: Thomson Pharma 50134349
SureChEMBL SCHEMBL13324652
ZINC ZINC000049881621

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