ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310780
CHEMBL3310780
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13F2N3OS

Additional synonyms for CHEMBL3310780 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1nc(SCc2cccc(F)c2F)nc(O)c1C#N
Standard InChI InChI=1S/C15H13F2N3OS/c1-8(2)13-10(6-18)14(21)20-15(19-13)22 ...
Download InChI
Standard InChI Key XXPYFOCNASVVFD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310780

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
321.4 321.0747 3.75 4 69.8 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.84 2.94 .17 2 22 0.69

Structural Alerts

There are no structural alerts for CHEMBL3310780

Compound Cross References

ChemSpider ChemSpider:XXPYFOCNASVVFD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310780



BindingDB 50048252
IBM Patent System 0C319882592B09F8231E0378F64718FF
PubChem 24955957
PubChem: Thomson Pharma 56253784
SureChEMBL SCHEMBL3614058
ZINC ZINC000147304027

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