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Compound Detail

CHEMBL3314493

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CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H](CC/C(C)=C/CO)[C@@]12CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314493
Phase Preclinical
Structure Type MOL
InChI Key AELDBPDJBONNBN-YEXSUBDNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
4.16
ALogP
7
HBA
2
HBD
122.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H38O8
MW 514.62
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 2.38

Literature References

PubMed DOI Target Context # Activities
24955889 10.1021/np500150f Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine