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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442801
CHEMBL442801
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H37ClF3N3O4S

Additional synonyms for CHEMBL442801 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)C[C@@H]1CCC[C@@H](N1S(=O)(=O)c2ccc(Cl)cc2)C3(CC3)OC( ...
Download SMILES
Standard InChI InChI=1S/C27H37ClF3N3O4S/c28-20-7-9-23(10-8-20)39(36,37)34-2 ...
Download InChI
Standard InChI Key OSXBZLBBJZHPPI-LADGPHEKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL442801

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
592.1 591.2145 5.82 6 70.16 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 2 7 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.44 6.63 4.96 1 39 0.42

Structural Alerts

There are 3 structural alerts for CHEMBL442801. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OSXBZLBBJZHPPI-LADGPHEKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442801



BindingDB 50220302
PubChem 44435365
ZINC ZINC000028827226

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