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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL80436
CHEMBL80436
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H19F2N3O3

Additional synonyms for CHEMBL80436 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c4ccc(F)cc14
Standard InChI InChI=1S/C21H19F2N3O3/c1-2-29-12-26-17-11-13(22)7-8-16(17)25 ...
Download InChI
Standard InChI Key VQOQDABVGWLROX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL80436

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
399.4 399.1394 3.6 5 61.88 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.81 - 2.1 2.1 2 29 0.78

Structural Alerts

There are 3 structural alerts for CHEMBL80436. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VQOQDABVGWLROX-UHFFFAOYSA-N
Wikipedia RWJ-51204

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL80436



EPA CompTox Dashboard DTXSID90431349
Nikkaji J1.798.900F
PubChem 9822240
PubChem: Thomson Pharma 14781226
SureChEMBL SCHEMBL17236326
ZINC ZINC000002003613

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