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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL245795
CHEMBL245795
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H16F3N5O2S

Additional synonyms for CHEMBL245795 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)c1cccc2c1OCCc3sc(NC(=O)c4ccc(Nc5ccncn5)cc4)nc23
Standard InChI InChI=1S/C23H16F3N5O2S/c24-23(25,26)16-3-1-2-15-19-17(9-11-3 ...
Download InChI
Standard InChI Key KCOHHLPXBXNCIJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL245795

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
483.5 483.0977 5.55 4 89.03 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 1 7 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.11 4.53 6.22 5.73 4 34 0.4

Structural Alerts

There are 1 structural alerts for CHEMBL245795. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KCOHHLPXBXNCIJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL245795



BindingDB 50219621
PubChem 44442721
ZINC ZINC000028952870

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