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Compound Detail

CHEMBL449127

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COc1cc(CCC=O)cc2cc(-c3ccc4c(c3)OCO4)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449127
Phase Preclinical
Structure Type MOL
InChI Key KBPANQBDOBDTQX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
3.97
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16O5
MW 324.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.91

Literature References

PubMed DOI Target Context # Activities
21939219 10.1021/np200308j Acetylcholinesterase 3
18321718 10.1016/j.bmc.2008.02.057 Staphylococcus aureus 1
18321718 10.1016/j.bmc.2008.02.057 Bacillus subtilis 1
18321718 10.1016/j.bmc.2008.02.057 Candida albicans 1
18321718 10.1016/j.bmc.2008.02.057 Escherichia coli 1
27765509 10.1016/j.bmcl.2016.10.013 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine