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Compound Detail

CHEMBL454068

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COc1cc(O)c2c(c1/C=C/C(C)=O)O[C@H](c1ccccc1)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454068
Phase Preclinical
Structure Type MOL
InChI Key GAGKUHAKUBMORD-IJDCCNJMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.71
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H18O5
MW 338.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.62

Literature References

PubMed DOI Target Context # Activities
14510590 10.1021/np0302100 Unchecked 2
14510590 10.1021/np0302100 Quinone oxidoreductase 1
14510590 10.1021/np0302100 ADMET 1

Data from ChEMBL 36 via Core Engine