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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL246419
CHEMBL246419
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18FN3O2

Additional synonyms for CHEMBL246419 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c4ccccc4F)c2cc1OC
Standard InChI InChI=1S/C21H18FN3O2/c1-26-19-8-15-17(9-20(19)27-2)24-11-12( ...
Download InChI
Standard InChI Key IRALUWZAVVHHDV-KBXCAEBGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL246419

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
363.4 363.1383 4.23 5 67.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.17 4.4 4.4 3 27 0.73

Structural Alerts

There are no structural alerts for CHEMBL246419

Compound Cross References

ChemSpider ChemSpider:IRALUWZAVVHHDV-KBXCAEBGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL246419



BindingDB 50221535
PubChem 44442759
ZINC ZINC000028952976

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