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Compound Detail

CHEMBL1782242

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COc1c(O)cc2oc3cc(OC(C)=O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782242
Phase Preclinical
Structure Type MOL
InChI Key XBUXBXPGTBOXOX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
5.31
ALogP
7
HBA
2
HBD
106.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O7
MW 452.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.89

Literature References

PubMed DOI Target Context # Activities
36940608 10.1016/j.bmc.2023.117232 Staphylococcus aureus 5
21428375 10.1021/np200051j HT-29 2
21428375 10.1021/np200051j Transcription factor p65 1
36940608 10.1016/j.bmc.2023.117232 Escherichia coli 1
36940608 10.1016/j.bmc.2023.117232 Salmonella enteritidis 1

Data from ChEMBL 36 via Core Engine