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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL219796
CHEMBL219796
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H13F4N3O

Additional synonyms for CHEMBL219796 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNc1cc2N(C(=O)C=Cc2c(n1)c3ccc(F)cc3F)c4c(F)cccc4F
Standard InChI InChI=1S/C21H13F4N3O/c1-26-18-10-17-13(20(27-18)12-6-5-11(22 ...
Download InChI
Standard InChI Key IHBPAWYBWDVDJK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL219796

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
399.4 399.0995 4.65 3 46.92 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.35 5.33 5.33 4 29 0.51

Structural Alerts

There are 3 structural alerts for CHEMBL219796. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IHBPAWYBWDVDJK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL219796



PubChem 44418529
ZINC ZINC000036988460

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