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Compound Detail

CHEMBL4553044

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COc1ccc(-c2cc(O)c(C/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O)c(=O)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4553044
Phase Preclinical
Structure Type MOL
InChI Key MGSYRNYGQKPWRZ-JRCNGKPYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.15
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H36O6
MW 456.58
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 1.67

Literature References

PubMed DOI Target Context # Activities
31433188 10.1021/acs.jnatprod.9b00563 Acetylcholinesterase 2
31433188 10.1021/acs.jnatprod.9b00563 Danio rerio 1
31433188 10.1021/acs.jnatprod.9b00563 Cholinesterase 1

Data from ChEMBL 36 via Core Engine