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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL75306
CHEMBL75306
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H15N3O5

Additional synonyms for CHEMBL75306 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc(cc23)[N+](=O)[O-])cc1
Standard InChI InChI=1S/C18H15N3O5/c1-26-13-5-2-11(3-6-13)9-20-18(23)17(22) ...
Download InChI
Standard InChI Key SNEWVMXJSABDSK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL75306

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
353.3 353.1012 2.58 6 114.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.25 - 2.8 2.8 3 26 0.31

Structural Alerts

There are 10 structural alerts for CHEMBL75306. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SNEWVMXJSABDSK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL75306



BindingDB 50055247
PubChem 10665748
PubChem: Thomson Pharma 15698390
ZINC ZINC000013760651

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