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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3311170
CHEMBL3311170
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N2O4

Additional synonyms for CHEMBL3311170 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ONC(=O)CCCOc1ccc2NC(=O)CCc2c1
Standard InChI InChI=1S/C13H16N2O4/c16-12-6-3-9-8-10(4-5-11(9)14-12)19-7-1- ...
Download InChI
Standard InChI Key KURKLCDCONDZGL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3311170

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
264.3 264.111 1.24 5 87.66 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.33 2.16 .89 .89 1 19 0.42

Structural Alerts

There are 7 structural alerts for CHEMBL3311170. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KURKLCDCONDZGL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3311170



PubChem 86580849
SureChEMBL SCHEMBL16409786
ZINC ZINC000222845358

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