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Compound Detail

CHEMBL3314494

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C=C1[C@@H](CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314494
Phase Preclinical
Structure Type MOL
InChI Key ZBHRERABGSTQPS-ARBGMGSWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.38
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H36O6
MW 456.58
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 2.48

Literature References

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

Data from ChEMBL 36 via Core Engine