ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL429295
CHEMBL429295
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H18F4N6O3S

Additional synonyms for CHEMBL429295 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1CN(C1)c2cc(Nc3ccc(cc3)C(=O)Nc4nc(cs4)c5cccc(OC(F)(F)F)c5F ...
Download SMILES
Standard InChI InChI=1S/C24H18F4N6O3S/c25-21-16(2-1-3-18(21)37-24(26,27)28) ...
Download InChI
Standard InChI Key OYHVOAKJIIMVSU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL429295

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
546.5 546.1097 6.2 8 140.74 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 2 9 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.06 5.78 5.21 4.69 4 38 0.22

Structural Alerts

There are 2 structural alerts for CHEMBL429295. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OYHVOAKJIIMVSU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL429295



BindingDB 50219622
IBM Patent System 72013A13FE08E15452A066EB6D72375A
PubChem 42636964
PubChem: Thomson Pharma 81076102
SureChEMBL SCHEMBL4877594
ZINC ZINC000028952858

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