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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2347110
CHEMBL2347110
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H18N2O3

Additional synonyms for CHEMBL2347110 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2N(O)C(=O)[C@@H](N)Cc2cc1Cc3ccccc3
Standard InChI InChI=1S/C17H18N2O3/c1-22-16-10-15-12(9-14(18)17(20)19(15)21 ...
Download InChI
Standard InChI Key VVJIMJXLYKGRIQ-AWEZNQCLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2347110

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
298.3 298.1317 1.89 3 75.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.4 6.27 1.55 1.44 2 22 0.85

Structural Alerts

There are 2 structural alerts for CHEMBL2347110. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VVJIMJXLYKGRIQ-AWEZNQCLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2347110



BindingDB 50432208
Brenda 209121
IBM Patent System FE41288B7D68CDAB482275A16E2B4FC6
PubChem 59627033
PubChem: Thomson Pharma 163515191
SureChEMBL SCHEMBL3768913
ZINC ZINC000095605908

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