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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL391876
CHEMBL391876
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H19F3N4O2

Additional synonyms for CHEMBL391876 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNc1ccc(cc1)N2CCc3c(C2=O)n(nc3C(F)(F)F)c4ccc(OC)cc4
Standard InChI InChI=1S/C21H19F3N4O2/c1-25-13-3-5-14(6-4-13)27-12-11-17-18( ...
Download InChI
Standard InChI Key LRJGICFBUGSISP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL391876

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
416.4 416.146 4.58 5 59.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.52 5.19 5.19 3 30 0.66

Structural Alerts

There are no structural alerts for CHEMBL391876

Compound Cross References

ChemSpider ChemSpider:LRJGICFBUGSISP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL391876



BindingDB 19016
PubChem 23635752
PubChem: Thomson Pharma 46498707
ZINC ZINC000014969496

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