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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL245794
CHEMBL245794
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H15F4N5OS

Additional synonyms for CHEMBL245794 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(Nc2ccc(cc2)C(=O)Nc3nc(cs3)c4cccc(c4F)C(F)(F)F)ncn1
Standard InChI InChI=1S/C22H15F4N5OS/c1-12-9-18(28-11-27-12)29-14-7-5-13(6- ...
Download InChI
Standard InChI Key QVHFGIIUSKUDFI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL245794

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
473.5 473.0933 5.3 6 108.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 6 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.1 5.52 6.2 5.67 4 33 0.37

Structural Alerts

There are 2 structural alerts for CHEMBL245794. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QVHFGIIUSKUDFI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL245794



BindingDB 50219715
IBM Patent System FEE9B7666E8EDA5BD8C7BEC62170A950
PubChem 11641398
PubChem: Thomson Pharma 16744661
SureChEMBL SCHEMBL4868310
ZINC ZINC000028952830

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