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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL426602
CHEMBL426602
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H20FN3O4

Additional synonyms for CHEMBL426602 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c2cc1OC
Standard InChI InChI=1S/C24H20FN3O4/c1-30-22-13-19-20(14-23(22)31-2)26-11-1 ...
Download InChI
Standard InChI Key NHMWKPIXGXPWGN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL426602

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
433.4 433.1438 5.83 6 81.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 7 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.32 6.01 4.45 4.43 4 32 0.4

Structural Alerts

There are no structural alerts for CHEMBL426602

Compound Cross References

ChemSpider ChemSpider:NHMWKPIXGXPWGN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL426602



BindingDB 50162162
IBM Patent System F9706550F1B918B3A78437DCE934238C
PubChem 11350985
PubChem: Thomson Pharma 16442639
SureChEMBL SCHEMBL7490665
ZINC ZINC000013610111

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