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Compound Detail

CHEMBL3353748

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COc1cc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)ccc1OC(C)(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353748
Phase Preclinical
Structure Type MOL
InChI Key NHXUUDGXTAYJRA-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

556.7
MW (Da)
5.61
ALogP
7
HBA
1
HBD
108.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36O8S
MW 556.68
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.34

Literature References

PubMed DOI Target Context # Activities
25481394 10.1016/j.bmc.2014.11.016 Free fatty acid receptor 1 2

Data from ChEMBL 36 via Core Engine