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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL568672
CHEMBL568672
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14FN3O2S

Additional synonyms for CHEMBL568672 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCn1cc(c2cccnc12)S(=O)(=O)c3cccc(F)c3
Standard InChI InChI=1S/C15H14FN3O2S/c16-11-3-1-4-12(9-11)22(20,21)14-10-19 ...
Download InChI
Standard InChI Key QTAPHGYMJJMLDH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL568672

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
319.4 319.0791 1.86 4 86.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.67 .52 .4 3 22 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL568672. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QTAPHGYMJJMLDH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL568672



BindingDB 50300827
PubChem 45484297
ZINC ZINC000045258563

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