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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL159969
CHEMBL159969
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H22FNO2S

Additional synonyms for CHEMBL159969 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)C(=O)C2CCN(CCC3Cc4sccc4C3=O)CC2
Standard InChI InChI=1S/C21H22FNO2S/c22-17-3-1-14(2-4-17)20(24)15-5-9-23(10 ...
Download InChI
Standard InChI Key YJKQCYMQSRDUEQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL159969

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
371.5 371.1355 4.23 5 37.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.22 2.82 1.94 2 26 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL159969. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YJKQCYMQSRDUEQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL159969



BindingDB 50409494
Nikkaji J978.542F
PubChem 10022123
PubChem: Thomson Pharma 15003536

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