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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL420892
CHEMBL420892
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16N2O3

Additional synonyms for CHEMBL420892 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ccc(OCCc2c[nH]cn2)cc1
Standard InChI InChI=1S/C14H16N2O3/c1-2-18-14(17)11-3-5-13(6-4-11)19-8-7-12 ...
Download InChI
Standard InChI Key ABPLWFSNNTVIKC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL420892

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
260.3 260.1161 2.21 6 64.21 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.04 2.75 2.48 2 19 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL420892. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ABPLWFSNNTVIKC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL420892



BindingDB 50053281
IBM Patent System 9C8B3BFBF8DA2ED4599407545FC7DC1F
Nikkaji J771.961B
PubChem 10848915
PubChem: Thomson Pharma 15891036
SureChEMBL SCHEMBL7974811
ZINC ZINC000013758825

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