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Compound Detail

CHEMBL4099195

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COc1ccc(C(=O)N(OCc2ccccc2)C(C)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099195
Phase Preclinical
Structure Type MOL
InChI Key ZRWFONLZNIKEEL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
2.74
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO5
MW 329.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.37

Literature References

PubMed DOI Target Context # Activities
28392277 10.1016/j.bmc.2017.03.056 Aldo-keto reductase family 1 member B1 2

Data from ChEMBL 36 via Core Engine