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ChEMBL Statistics
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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

Structural Alerts

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

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL80436



Nikkaji J1.798.900F
PubChem 9822240
PubChem: Thomson Pharma 14781226
ZINC ZINC02003613

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