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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2442777
CHEMBL2442777
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H20N2O4

Additional synonyms for CHEMBL2442777 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1N[C@H](CC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI InChI=1S/C14H20N2O4/c1-8-12(18)14(20)13(19)10(15-8)7-11(17)1 ...
Download InChI
Standard InChI Key FHXBMYLMALYFIH-UCVINUNTSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2442777

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
280.3 280.1423 -0.54 3 101.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 5 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.9 7.81 .73 .34 1 20 0.51

Structural Alerts

There are no structural alerts for CHEMBL2442777

Compound Cross References

ChemSpider ChemSpider:FHXBMYLMALYFIH-UCVINUNTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2442777



BindingDB 50442350
PubChem 72206066
ZINC ZINC000096286027

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