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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL497999
CHEMBL497999
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H24FN3O4S

Additional synonyms for CHEMBL497999 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N3CCN(CC3)c4ccc(cc4F)C#N
Standard InChI InChI=1S/C23H24FN3O4S/c1-32(29,30)18-5-7-22(31-15-16-2-3-16) ...
Download InChI
Standard InChI Key IOSCQMWDOQVSFE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL497999

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
457.5 457.1472 2.85 6 90.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.61 2.61 2 32 0.66

Structural Alerts

There are no structural alerts for CHEMBL497999

Compound Cross References

ChemSpider ChemSpider:IOSCQMWDOQVSFE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL497999



BindingDB 50265098
IBM Patent System 3E6482E5970336B1ABA1B0053501794A
PubChem 11317045
PubChem: Drugs of the Future 136350040
PubChem: Thomson Pharma 16406363
SureChEMBL SCHEMBL4427358
ZINC ZINC000040974944

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