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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL440231
CHEMBL440231
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H20F4N6O2S

Additional synonyms for CHEMBL440231 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(CCO)c1cc(Nc2ccc(cc2)C(=O)Nc3nc(cs3)c4cccc(c4F)C(F)(F)F)nc ...
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Standard InChI InChI=1S/C24H20F4N6O2S/c1-34(9-10-35)20-11-19(29-13-30-20)31 ...
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Standard InChI Key YKWUFQRWIXUJTF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL440231

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
532.5 532.1305 5.18 8 103.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 2 8 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.1 5.36 5.96 5.49 4 37 0.27

Structural Alerts

There are 2 structural alerts for CHEMBL440231. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YKWUFQRWIXUJTF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL440231



BindingDB 50219654
IBM Patent System A54ED668F9B2EFE48D35AB79F0B344F3
PubChem 44442714
SureChEMBL SCHEMBL4870978
ZINC ZINC000028952851

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