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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127081
CHEMBL127081
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H15ClN2O3

Additional synonyms for CHEMBL127081 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)CCCN1C=Nc2cc(Cl)ccc2C1=O
Standard InChI InChI=1S/C14H15ClN2O3/c1-2-20-13(18)4-3-7-17-9-16-12-8-10(15 ...
Download InChI
Standard InChI Key FWTNKZNPBJIUCK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL127081

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
294.7 294.0771 2.39 5 61.19 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .57 3.71 3.71 2 20 0.79

Structural Alerts

There are 3 structural alerts for CHEMBL127081. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FWTNKZNPBJIUCK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127081



BindingDB 50081357
PubChem 10541869
PubChem: Thomson Pharma 15568544

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