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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL454369
CHEMBL454369
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H16ClNO4

Additional synonyms for CHEMBL454369 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc(cc2C(OC(=O)c3cccc(Cl)c3)C1O)C#N
Standard InChI InChI=1S/C19H16ClNO4/c1-19(2)17(22)16(14-8-11(10-21)6-7-15(1 ...
Download InChI
Standard InChI Key FNXUQDCCJRKOFX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL454369

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
357.8 357.0768 3.71 3 79.55 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
12.63 - 4.61 4.61 2 25 0.85

Structural Alerts

There are 1 structural alerts for CHEMBL454369. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FNXUQDCCJRKOFX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL454369



BindingDB 50247651
PubChem 44564089

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