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Compound Detail

CHEMBL461647

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COc1cc(-c2ccc3cc(C(=O)O)ccc3c2C)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461647
Phase Preclinical
Structure Type MOL
InChI Key BDQKJGDIOAYFRZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
4.23
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16O4
MW 308.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.38

Literature References

PubMed DOI Target Context # Activities
18759424 10.1021/jm800456k Unchecked 2
18759424 10.1021/jm800456k MDA-MB-231 2
18759424 10.1021/jm800456k ADMET 2

Data from ChEMBL 36 via Core Engine